C–H bond activation in light alkanes: a theoretical perspective

Single-Atom Catalysts: A New Frontier in Heterogeneous Catalysis

Yang, X.-F., Wang, A., Qiao, B., Li, J., Liu, J., & Zhang, T. (2013) · Accounts of Chemical Research · doi:10.1021/ar300361m · Cited by 4,770

Towards the computational design of solid catalysts

Nørskov, J. K., Bligaard, T., Rossmeisl, J., & Christensen, C. H. (2009) · Nature Chemistry · doi:10.1038/nchem.121 · Cited by 4,161

Theoretical surface science and catalysis—calculations and concepts

Hammer, B., & Nørskov, J. K. (2000) · Advances in Catalysis · doi:10.1016/s0360-0564(02)45013-4 · Cited by 3,972

Why gold is the noblest of all the metals

Hammer, B., & Norskov, J. K. (1995) · Nature · doi:10.1038/376238a0 · Cited by 3,935

Chemical Structures and Performance of Perovskite Oxides

Peña, M. A., & Fierro, J. L. G. (2001) · Chemical Reviews · doi:10.1021/cr980129f · Cited by 2,932

Activation of C−H Bonds by Metal Complexes

Shilov, A. E., & Shul'pin, G. B. (1997) · Chemical Reviews · doi:10.1021/cr9411886 · Cited by 2,859

3d Transition Metals for C–H Activation

Gandeepan, P., Müller, T., Zell, D., Cera, G., Warratz, S., & Ackermann, L. (2019) · Chemical Reviews · doi:10.1021/acs.chemrev.8b00507 · Cited by 2,332

A review of dry (CO2) reforming of methane over noble metal catalysts

Pakhare, D., & Spivey, J. (2014) · Chem. Soc. Rev. · doi:10.1039/c3cs60395d · Cited by 2,159

Catalytic Dehydrogenation of Light Alkanes on Metals and Metal Oxides

Sattler, J. J. H. B., Ruiz-Martinez, J., Santillan-Jimenez, E., & Weckhuysen, B. M. (2014) · Chemical Reviews · doi:10.1021/cr5002436 · Cited by 2,153

Oxidations carried out by means of vanadium oxide catalysts

Mars, P., & van Krevelen, D. W. (1954) · Chemical Engineering Science · doi:10.1016/s0009-2509(54)80005-4 · Cited by 1,991

Scaling Properties of Adsorption Energies for Hydrogen-Containing Molecules on Transition-Metal Surfaces

Abild-Pedersen, F., Greeley, J., Studt, F., Rossmeisl, J., Munter, T. R., Moses, P. G., Skúlason, E., Bligaard, T., & Nørskov, J. K. (2007) · Physical Review Letters · doi:10.1103/physrevlett.99.016105 · Cited by 1,678

Direct Conversion of Methane to Value-Added Chemicals over Heterogeneous Catalysts: Challenges and Prospects

Schwach, P., Pan, X., & Bao, X. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00715 · Cited by 1,501

C–H activation

Bergman, R. G. (2007) · Nature · doi:10.1038/446391a · Cited by 1,470

Selective Intermolecular Carbon-Hydrogen Bond Activation by Synthetic Metal Complexes in Homogeneous Solution

Arndtsen, B. A., Bergman, R. G., Mobley, T. A., & Peterson, T. H. (1995) · Accounts of Chemical Research · doi:10.1021/ar00051a009 · Cited by 1,451

Direct, Nonoxidative Conversion of Methane to Ethylene, Aromatics, and Hydrogen

Guo, X., Fang, G., Li, G., Ma, H., Fan, H., Yu, L., Ma, C., Wu, X., Deng, D., Wei, M., et al. (2014) · Science · doi:10.1126/science.1253150 · Cited by 1,422

CO2-Reforming of Methane over Transition Metals

Rostrupnielsen, J. R., & Hansen, J. H. B. (1993) · Journal of Catalysis · doi:10.1006/jcat.1993.1312 · Cited by 1,357

Ammonia Synthesis from First-Principles Calculations

Honkala, K., Hellman, A., Remediakis, I. N., Logadottir, A., Carlsson, A., Dahl, S., Christensen, C. H., & Nørskov, J. K. (2005) · Science · doi:10.1126/science.1106435 · Cited by 1,336

Catalysis by Supported Single Metal Atoms

Liu, J. (2017) · ACS Catalysis · doi:10.1021/acscatal.6b01534 · Cited by 1,331

Australian vegetated coastal ecosystems as global hotspots for climate change mitigation

Serrano, O., Lovelock, C. E., B. Atwood, T., Macreadie, P. I., Canto, R., Phinn, S., Arias-Ortiz, A., Bai, L., Baldock, J., Bedulli, C., et al. (2019) · Nature Communications · doi:10.1038/s41467-019-12176-8 · Cited by 1,166

Steam Reforming and Graphite Formation on Ni Catalysts

Bengaard, H. S., Nørskov, J. K., Sehested, J., Clausen, B. S., Nielsen, L. P., Molenbroek, A. M., & Rostrup-Nielsen, J. R. (2002) · Journal of Catalysis · doi:10.1006/jcat.2002.3579 · Cited by 1,108

C—H Bond Activation in Transition Metal Species from a Computational Perspective

Balcells, D., Clot, E., & Eisenstein, O. (2010) · Chemical Reviews · doi:10.1021/cr900315k · Cited by 1,059

Design of a Surface Alloy Catalyst for Steam Reforming

Besenbacher, F., Chorkendorff, I., Clausen, B. S., Hammer, B., Molenbroek, A. M., Nørskov, J. K., & Stensgaard, I. (1998) · Science · doi:10.1126/science.279.5358.1913 · Cited by 1,051

Dry reforming of methane: Influence of process parameters—A review

Usman, M., Wan Daud, W. M. A., & Abbas, H. F. (2015) · Renewable and Sustainable Energy Reviews · doi:10.1016/j.rser.2015.02.026 · Cited by 955

Catalyst design for dry reforming of methane: Analysis review

Aramouni, N. A. K., Touma, J. G., Tarboush, B. A., Zeaiter, J., & Ahmad, M. N. (2018) · Renewable and Sustainable Energy Reviews · doi:10.1016/j.rser.2017.09.076 · Cited by 948

Exchange reactions of hydrogen on metallic catalysts

Horiuti, I., & Polanyi, M. (1934) · Transactions of the Faraday Society · doi:10.1039/tf9343001164 · Cited by 934

Production of Syngas by Direct Catalytic Oxidation of Methane

Hickman, D. A., & Schmidt, L. D. (1993) · Science · doi:10.1126/science.259.5093.343 · Cited by 932

Isotopic and kinetic assessment of the mechanism of reactions of CH4 with CO2 or H2O to form synthesis gas and carbon on nickel catalysts

Wei, J., & Iglesia, E. (2004) · Journal of Catalysis · doi:10.1016/j.jcat.2004.02.032 · Cited by 931

Perovskites as Substitutes of Noble Metals for Heterogeneous Catalysis: Dream or Reality

Royer, S., Duprez, D., Can, F., Courtois, X., Batiot-Dupeyrat, C., Laassiri, S., & Alamdari, H. (2014) · Chemical Reviews · doi:10.1021/cr500032a · Cited by 927

The nature of the active site in heterogeneous metal catalysis

Nørskov, J. K., Bligaard, T., Hvolbæk, B., Abild-Pedersen, F., Chorkendorff, I., & Christensen, C. H. (2008) · Chemical Society Reviews · doi:10.1039/b800260f · Cited by 885

Catalysis by Doped Oxides

McFarland, E. W., & Metiu, H. (2013) · Chemical Reviews · doi:10.1021/cr300418s · Cited by 862

Oxidative dimerization of methane over a lithium-promoted magnesium oxide catalyst

Ito, T., Wang, J., Lin, C., & Lunsford, J. H. (1985) · Journal of the American Chemical Society · doi:10.1021/ja00304a008 · Cited by 859

Dehydrogenation and aromatization of methane under non-oxidizing conditions

Wang, L., Tao, L., Xie, M., Xu, G., Huang, J., & Xu, Y. (1993) · Catalysis Letters · doi:10.1007/bf00767368 · Cited by 841

A review of catalytic partial oxidation of methane to synthesis gas with emphasis on reaction mechanisms over transition metal catalysts

Christian Enger, B., Lødeng, R., & Holmen, A. (2008) · Applied Catalysis A: General · doi:10.1016/j.apcata.2008.05.018 · Cited by 794

Methane activation: the past and future

Tang, P., Zhu, Q., Wu, Z., & Ma, D. (2014) · Energy Environ. Sci. · doi:10.1039/c4ee00604f · Cited by 750

Recent advances in dry reforming of methane over Ni-based catalysts

Abdullah, B., Abd Ghani, N. A., & Vo, D.-V. N. (2017) · Journal of Cleaner Production · doi:10.1016/j.jclepro.2017.05.176 · Cited by 748

A review on catalyst development for dry reforming of methane to syngas: Recent advances

Abdulrasheed, A., Jalil, A. A., Gambo, Y., Ibrahim, M., Hambali, H. U., & Shahul Hamid, M. Y. (2019) · Renewable and Sustainable Energy Reviews · doi:10.1016/j.rser.2019.03.054 · Cited by 748

Breaking the scaling relationship via thermally stable Pt/Cu single atom alloys for catalytic dehydrogenation

Sun, G., Zhao, Z.-J., Mu, R., Zha, S., Li, L., Chen, S., Zang, K., Luo, J., Li, Z., Purdy, S. C., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-06967-8 · Cited by 739

Atomically dispersed nickel as coke-resistant active sites for methane dry reforming

Akri, M., Zhao, S., Li, X., Zang, K., Lee, A. F., Isaacs, M. A., Xi, W., Gangarajula, Y., Luo, J., Ren, Y., et al. (2019) · Nature Communications · doi:10.1038/s41467-019-12843-w · Cited by 716

Chemistry with Methane: Concepts Rather than Recipes

Schwarz, H. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201006424 · Cited by 713

A review on dry reforming of methane in aspect of catalytic properties

Jang, W.-J., Shim, J.-O., Kim, H.-M., Yoo, S.-Y., & Roh, H.-S. (2019) · Catalysis Today · doi:10.1016/j.cattod.2018.07.032 · Cited by 693

First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

JONES, G., JAKOBSEN, J., SHIM, S., KLEIS, J., ANDERSSON, M., ROSSMEISL, J., ABILDPEDERSEN, F., BLIGAARD, T., HELVEG, S., & HINNEMANN, B. (2008) · Journal of Catalysis · doi:10.1016/j.jcat.2008.08.003 · Cited by 667

Methane Activation by Heterogeneous Catalysis

Horn, R., & Schlögl, R. (2015) · Catalysis Letters · doi:10.1007/s10562-014-1417-z · Cited by 650

Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces

Michaelides, A., Liu, Z.-P., Zhang, C. J., Alavi, A., King, D. A., & Hu, P. (2003) · Journal of the American Chemical Society · doi:10.1021/ja027366r · Cited by 645

The progress in water gas shift and steam reforming hydrogen production technologies – A review

LeValley, T. L., Richard, A. R., & Fan, M. (2014) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2014.08.041 · Cited by 643

Non defect-stabilized thermally stable single-atom catalyst

Lang, R., Xi, W., Liu, J.-C., Cui, Y.-T., Li, T., Lee, A. F., Chen, F., Chen, Y., Li, L., Li, L., et al. (2019) · Nature Communications · doi:10.1038/s41467-018-08136-3 · Cited by 642

General Rules for Predicting Where a Catalytic Reaction Should Occur on Metal Surfaces: A Density Functional Theory Study of C−H and C−O Bond Breaking/Making on Flat, Stepped, and Kinked Metal Surfaces

Liu, Z.-P., & Hu, P. (2003) · Journal of the American Chemical Society · doi:10.1021/ja0207551 · Cited by 620

Fundamental Concepts in Heterogeneous Catalysis

Nørskov, J. K., Studt, F., Abild‐Pedersen, F., & Bligaard, T. (2014) · Wiley eBooks · doi:10.1002/9781118892114 · Cited by 591

A Review on Bimetallic Nickel‐Based Catalysts for CO2 Reforming of Methane

Bian, Z., Das, S., Wai, M. H., Hongmanorom, P., & Kawi, S. (2017) · ChemPhysChem · doi:10.1002/cphc.201700529 · Cited by 579

Intermetallic Compounds: Promising Inorganic Materials for Well-Structured and Electronically Modified Reaction Environments for Efficient Catalysis

Furukawa, S., & Komatsu, T. (2017) · ACS Catalysis · doi:10.1021/acscatal.6b02603 · Cited by 509

Heterogeneous Catalysis on Metal Oxides

Védrine, J. (2017) · Catalysts · doi:10.3390/catal7110341 · Cited by 507

Homogeneous Functionalization of Methane

Gunsalus, N. J., Koppaka, A., Park, S. H., Bischof, S. M., Hashiguchi, B. G., & Periana, R. A. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.6b00739 · Cited by 505

Understanding trends in C–H bond activation in heterogeneous catalysis

Latimer, A. A., Kulkarni, A. R., Aljama, H., Montoya, J. H., Yoo, J. S., Tsai, C., Abild-Pedersen, F., Studt, F., & Nørskov, J. K. (2017) · Nature Materials · doi:10.1038/nmat4760 · Cited by 495

Al2O3 Nanosheets Rich in Pentacoordinate Al3+ Ions Stabilize Pt‐Sn Clusters for Propane Dehydrogenation

Shi, L., Deng, G., Li, W., Miao, S., Wang, Q., Zhang, W., & Lu, A. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201507119 · Cited by 485

Toward Efficient Hydrogen Production at Surfaces

Norskov, J. K., & Christensen, C. H. (2006) · Science · doi:10.1126/science.1127180 · Cited by 473

Cooperativity and Dynamics Increase the Performance of NiFe Dry Reforming Catalysts

Kim, S. M., Abdala, P. M., Margossian, T., Hosseini, D., Foppa, L., Armutlulu, A., van Beek, W., Comas-Vives, A., Copéret, C., & Müller, C. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.6b11487 · Cited by 465

Partial Oxidation of Methane

Pitchai, R., & Klier, K. (1986) · Catalysis Reviews · doi:10.1080/03602458608068085 · Cited by 458

Universal transition state scaling relations for (de)hydrogenation over transition metals

Wang, S., Petzold, V., Tripkovic, V., Kleis, J., Howalt, J. G., Skúlason, E., Fernández, E. M., Hvolbæk, B., Jones, G., Toftelund, A., et al. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp20547a · Cited by 449

C−H Bond Activation and Organometallic Intermediates on Isolated Metal Centers on Oxide Surfaces

Coperet, C. (2010) · Chemical Reviews · doi:10.1021/cr900122p · Cited by 434

Structure sensitivity of supported ruthenium catalysts for ammonia synthesis

Jacobsen, C. J. H., Dahl, S., Hansen, P. L., Törnqvist, E., Jensen, L., Topsøe, H., Prip, D. V., Møenshaug, P. B., & Chorkendorff, I. (2000) · Journal of Molecular Catalysis A: Chemical · doi:10.1016/s1381-1169(00)00396-4 · Cited by 431

Structural requirements and reaction pathways in methane activation and chemical conversion catalyzed by rhodium

WEI, J. (2004) · Journal of Catalysis · doi:10.1016/j.jcat.2003.09.030 · Cited by 421

Mechanism and Site Requirements for Activation and Chemical Conversion of Methane on Supported Pt Clusters and Turnover Rate Comparisons among Noble Metals

Wei, J., & Iglesia, E. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp036985z · Cited by 415

Dry Reforming of Methane on a Highly‐Active Ni‐CeO2 Catalyst: Effects of Metal‐Support Interactions on C−H Bond Breaking

Liu, Z., Grinter, D. C., Lustemberg, P. G., Nguyen‐Phan, T., Zhou, Y., Luo, S., Waluyo, I., Crumlin, E. J., Stacchiola, D. J., Zhou, J., et al. (2016) · Angewandte Chemie International Edition · doi:10.1002/anie.201602489 · Cited by 412

FeO6 Octahedral Distortion Activates Lattice Oxygen in Perovskite Ferrite for Methane Partial Oxidation Coupled with CO2 Splitting

Zhang, X., Pei, C., Chang, X., Chen, S., Liu, R., Zhao, Z.-J., Mu, R., & Gong, J. (2020) · Journal of the American Chemical Society · doi:10.1021/jacs.0c04643 · Cited by 410

Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design

Greeley, J. (2016) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-080615-034413 · Cited by 409

DFT studies of dry reforming of methane on Ni catalyst

Zhu, Y.-A., Chen, D., Zhou, X.-G., & Yuan, W.-K. (2009) · Catalysis Today · doi:10.1016/j.cattod.2009.08.022 · Cited by 399

Interaction trends between single metal atoms and oxide supports identified with density functional theory and statistical learning

O’Connor, N. J., Jonayat, A. S. M., Janik, M. J., & Senftle, T. P. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0094-5 · Cited by 388

Kinetic and mechanistic aspects for CO2 reforming of methane over Ni based catalysts

Kathiraser, Y., Oemar, U., Saw, E. T., Li, Z., & Kawi, S. (2015) · Chemical Engineering Journal · doi:10.1016/j.cej.2014.11.143 · Cited by 387

Catalytic Hydrogen Production from Methane: A Review on Recent Progress and Prospect

Chen, L., Qi, Z., Zhang, S., Su, J., & Somorjai, G. A. (2020) · Catalysts · doi:10.3390/catal10080858 · Cited by 373

Oxidative coupling of methane using oxide catalysts

Hutchings, G. J., Scurrell, M. S., & Woodhouse, J. R. (1989) · Chemical Society Reviews · doi:10.1039/cs9891800251 · Cited by 371

Aerobic Oxidations of Light Alkanes over Solid Metal Oxide Catalysts

Grant, J. T., Venegas, J. M., McDermott, W. P., & Hermans, I. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00236 · Cited by 367

CO2 hydrogenation on Pt, Pt/SiO2 and Pt/TiO2: Importance of synergy between Pt and oxide support

Kattel, S., Yan, B., Chen, J. G., & Liu, P. (2016) · Journal of Catalysis · doi:10.1016/j.jcat.2015.12.019 · Cited by 364

Total Oxidation of Hydrocarbons on Perovskite Oxides

Seiyama, T. (1992) · Catalysis Reviews · doi:10.1080/01614949208016313 · Cited by 357

Methane reforming to synthesis gas over Ni catalysts modified with noble metals

Li, D., Nakagawa, Y., & Tomishige, K. (2011) · Applied Catalysis A: General · doi:10.1016/j.apcata.2011.09.018 · Cited by 355

A robust fuel cell operated on nearly dry methane at 500 °C enabled by synergistic thermal catalysis and electrocatalysis

Chen, Y., deGlee, B., Tang, Y., Wang, Z., Zhao, B., Wei, Y., Zhang, L., Yoo, S., Pei, K., Kim, J. H., et al. (2018) · Nature Energy · doi:10.1038/s41560-018-0262-5 · Cited by 354

State-of-the-art catalysts for CH4 steam reforming at low temperature

Angeli, S., Monteleone, G., Giaconia, A., & Lemonidou, A. A. (2014) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2013.12.001 · Cited by 353

Size Dependence of Pt Catalysts for Propane Dehydrogenation: from Atomically Dispersed to Nanoparticles

Zhang, W., Wang, H., Jiang, J., Sui, Z., Zhu, Y., Chen, D., & Zhou, X. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c03286 · Cited by 341

Comprehensive review of methane conversion in solid oxide fuel cells: Prospects for efficient electricity generation from natural gas

Gür, T. M. (2016) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2015.10.004 · Cited by 340

Steps in CH4 oxidation on Pt and Rh surfaces: High‐temperature reactor simulations

Hickman, D. A., & Schmidt, L. D. (1993) · AIChE Journal · doi:10.1002/aic.690390708 · Cited by 340

A new model explaining carbon filament growth on nickel, iron, and Ni$z.sbnd;Cu alloy catalysts

ALSTRUP, I. (1988) · Journal of Catalysis · doi:10.1016/0021-9517(88)90207-2 · Cited by 329

Oxidative dehydrogenation of propane to propylene with carbon dioxide

Atanga, M. A., Rezaei, F., Jawad, A., Fitch, M., & Rownaghi, A. A. (2018) · Applied Catalysis B: Environmental · doi:10.1016/j.apcatb.2017.08.052 · Cited by 327

Propane Dehydrogenation over Pt/TiO2–Al2O3 Catalysts

Jiang, F., Zeng, L., Li, S., Liu, G., Wang, S., & Gong, J. (2015) · ACS Catalysis · doi:10.1021/cs501279v · Cited by 318

Methane-Steam Reforming

Van Hook, J. P. (1980) · Catalysis Reviews · doi:10.1080/03602458008068059 · Cited by 315

Dry Reforming of Methane Over Cobalt Catalysts: A Literature Review of Catalyst Development

Budiman, A. W., Song, S.-H., Chang, T.-S., Shin, C.-H., & Choi, M.-J. (2012) · Catalysis Surveys from Asia · doi:10.1007/s10563-012-9143-2 · Cited by 308

Design of Effective Catalysts for Selective Alkyne Hydrogenation by Doping of Ceria with a Single-Atom Promotor

Riley, C., Zhou, S., Kunwar, D., De La Riva, A., Peterson, E., Payne, R., Gao, L., Lin, S., Guo, H., & Datye, A. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b07789 · Cited by 298

Advances in methane conversion processes

Wang, B., Albarracín-Suazo, S. C., Pagán‐Torres, Y. J., & Nikolla, E. (2017) · Catalysis Today · doi:10.1016/j.cattod.2017.01.023 · Cited by 288

Mechanisms for catalytic carbon nanofiber growth studied by ab initio density functional theory calculations

Abild-Pedersen, F., Nørskov, J. K., Rostrup-Nielsen, J. R., Sehested, J., & Helveg, S. (2006) · Physical Review B · doi:10.1103/physrevb.73.115419 · Cited by 287

A study of carbon deposition on catalysts during the partial oxidation of methane to synthesis gas

Claridge, J. B., Green, M. L. H., Tsang, S. C., York, A. P. E., Ashcroft, A. T., & Battle, P. D. (1993) · Catalysis Letters · doi:10.1007/bf00807237 · Cited by 282

Two-dimensional transition metal carbides as supports for tuning the chemistry of catalytic nanoparticles

Li, Z., Yu, L., Milligan, C., Ma, T., Zhou, L., Cui, Y., Qi, Z., Libretto, N., Xu, B., Luo, J., et al. (2018) · Nature Communications · doi:10.1038/s41467-018-07502-5 · Cited by 270

Steam and dry reforming of methane on Rh: Microkinetic analysis and hierarchy of kinetic models

MAESTRI, M., VLACHOS, D., BERETTA, A., GROPPI, G., & TRONCONI, E. (2008) · Journal of Catalysis · doi:10.1016/j.jcat.2008.08.008 · Cited by 262

Activation of C2–C4 alkanes over acid and bifunctional zeolite catalysts

Caeiro, G., Carvalho, R. H., Wang, X., Lemos, M. A. N. D. A., Lemos, F., Guisnet, M., & Ramôa Ribeiro, F. (2006) · Journal of Molecular Catalysis A: Chemical · doi:10.1016/j.molcata.2006.03.068 · Cited by 259

Perovskite catalysts for methane combustion

McCarty, J. G., & Wise, H. (1990) · Catalysis Today · doi:10.1016/0920-5861(90)87020-4 · Cited by 256

Computational Investigation of Thermochemistry and Kinetics of Steam Methane Reforming on Ni(111) under Realistic Conditions

Blaylock, D. W., Ogura, T., Green, W. H., & Beran, G. J. O. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp806527q · Cited by 253

Contrasting the Role of Ni/Al2O3 Interfaces in Water–Gas Shift and Dry Reforming of Methane

Foppa, L., Margossian, T., Kim, S. M., Müller, C., Copéret, C., Larmier, K., & Comas-Vives, A. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b08984 · Cited by 251

Towards operando computational modeling in heterogeneous catalysis

Grajciar, L., Heard, C. J., Bondarenko, A. A., Polynski, M. V., Meeprasert, J., Pidko, E. A., & Nachtigall, P. (2018) · Chemical Society Reviews · doi:10.1039/c8cs00398j · Cited by 250

Effects of Oxygen Mobility in La–Fe-Based Perovskites on the Catalytic Activity and Selectivity of Methane Oxidation

Chang, H., Bjørgum, E., Mihai, O., Yang, J., Lein, H. L., Grande, T., Raaen, S., Zhu, Y.-A., Holmen, A., & Chen, D. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b05154 · Cited by 245

Dry Reforming of Methane on Single-Site Ni/MgO Catalysts: Importance of Site Confinement

Zuo, Z., Liu, S., Wang, Z., Liu, C., Huang, W., Huang, J., & Liu, P. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b02277 · Cited by 242

Supported Single Pt1/Au1 Atoms for Methanol Steam Reforming

Gu, X.-K., Qiao, B., Huang, C.-Q., Ding, W.-C., Sun, K., Zhan, E., Zhang, T., Liu, J., & Li, W.-X. (2014) · ACS Catalysis · doi:10.1021/cs500740u · Cited by 241

Chemisorption of CO2on Nickel Surfaces

Wang, S.-G., Cao, D.-B., Li, Y.-W., Wang, J., & Jiao, H. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp052355g · Cited by 218

Methane complete and partial oxidation catalyzed by Pt-doped CeO2

Tang, W., Hu, Z., Wang, M., Stucky, G. D., Metiu, H., & McFarland, E. W. (2010) · Journal of Catalysis · doi:10.1016/j.jcat.2010.05.005 · Cited by 217

Density Functional Theory Calculations of Oxygen Vacancy Formation and Subsequent Molecular Adsorption on Oxide Surfaces

Hinuma, Y., Toyao, T., Kamachi, T., Maeno, Z., Takakusagi, S., Furukawa, S., Takigawa, I., & Shimizu, K.-I. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b11279 · Cited by 214

Intrinsic reactivity of Ni, Pd and Pt surfaces in dry reforming and competitive reactions: Insights from first principles calculations and microkinetic modeling simulations

Foppa, L., Silaghi, M.-C., Larmier, K., & Comas-Vives, A. (2016) · Journal of Catalysis · doi:10.1016/j.jcat.2016.02.030 · Cited by 211

WGS Catalysis and In Situ Studies of CoO1–x, PtCon/Co3O4, and PtmCom′/CoO1–x Nanorod Catalysts

Zhang, S., Shan, J.-J., Zhu, Y., Frenkel, A. I., Patlolla, A., Huang, W., Yoon, S. J., Wang, L., Yoshida, H., Takeda, S., et al. (2013) · Journal of the American Chemical Society · doi:10.1021/ja401967y · Cited by 208

A selectivity factor in vapor‐phase hydrocarbon oxidation catalysis

Callahan, J. L., & GRASSELLI, R. K. (1963) · AIChE Journal · doi:10.1002/aic.690090610 · Cited by 207

Methane Activation and Oxygen Vacancy Formation over CeO2 and Zr, Pd Substituted CeO2 Surfaces

Mayernick, A. D., & Janik, M. J. (2008) · The Journal of Physical Chemistry C · doi:10.1021/jp805134s · Cited by 206

Room-Temperature Activation of Methane and Dry Re-forming with CO2 on Ni-CeO2(111) Surfaces: Effect of Ce3+ Sites and Metal–Support Interactions on C–H Bond Cleavage

Lustemberg, P. G., Ramírez, P. J., Liu, Z., Gutiérrez, R. A., Grinter, D. G., Carrasco, J., Senanayake, S. D., Rodriguez, J. A., & Ganduglia-Pirovano, M. V. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b02360 · Cited by 206

Reaction Pathways and Site Requirements for the Activation and Chemical Conversion of Methane on Ru−Based Catalysts

Wei, J., & Iglesia, E. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp030783l · Cited by 202

Density Functional Theory Study for Catalytic Activation and Dissociation of CO2 on Bimetallic Alloy Surfaces

Ko, J., Kim, B.-K., & Han, J. W. (2016) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.6b00221 · Cited by 196

Molecular understandings on the activation of light hydrocarbons over heterogeneous catalysts

Zhao, Z.-J., Chiu, C.-C., & Gong, J. (2015) · Chemical Science · doi:10.1039/c5sc01227a · Cited by 192

Controlling Carbon Surface Chemistry by Alloying: Carbon Tolerant Reforming Catalyst

Nikolla, E., Holewinski, A., Schwank, J. W., & Linic, S. (2006) · Journal of the American Chemical Society · doi:10.1021/ja0638298 · Cited by 191

Influence of particle size on the activity and stability in steam methane reforming of supported Rh nanoparticles

Ligthart, D. A. J. M., van Santen, R. A., & Hensen, E. J. M. (2011) · Journal of Catalysis · doi:10.1016/j.jcat.2011.03.015 · Cited by 185

In Situ Investigation of Methane Dry Reforming on Metal/Ceria(111) Surfaces: Metal–Support Interactions and C−H Bond Activation at Low Temperature

Liu, Z., Lustemberg, P., Gutiérrez, R. A., Carey, J. J., Palomino, R. M., Vorokhta, M., Grinter, D. C., Ramírez, P. J., Matolín, V., Nolan, M., et al. (2017) · Angewandte Chemie International Edition · doi:10.1002/anie.201707538 · Cited by 182

Correlation of Methane Activation and Oxide Catalyst Reducibility and Its Implications for Oxidative Coupling

Kumar, G., Lau, S. L. J., Krcha, M. D., & Janik, M. J. (2016) · ACS Catalysis · doi:10.1021/acscatal.5b02657 · Cited by 180

Identification of a Pt3Co Surface Intermetallic Alloy in Pt–Co Propane Dehydrogenation Catalysts

Cesar, L. G., Yang, C., Lu, Z., Ren, Y., Zhang, G., & Miller, J. T. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b00549 · Cited by 179

Methane oxidation on Pd–Ceria: A DFT study of the mechanism over Pd Ce1−O2, Pd, and PdO

Mayernick, A. D., & Janik, M. J. (2010) · Journal of Catalysis · doi:10.1016/j.jcat.2010.11.006 · Cited by 173

Identification of Pt-based catalysts for propane dehydrogenation via a probability analysis

Zha, S., Sun, G., Wu, T., Zhao, J., Zhao, Z.-J., & Gong, J. (2018) · Chemical Science · doi:10.1039/c8sc00802g · Cited by 172

Comparative study of the kinetics of methane steam reforming on supported Ni and Sn/Ni alloy catalysts: The impact of the formation of Ni alloy on chemistry

Nikolla, E., Schwank, J. W., & Linic, S. (2009) · Journal of Catalysis · doi:10.1016/j.jcat.2009.02.006 · Cited by 170

Alumina-supported Ni catalysts modified with silver for the steam reforming of methane: Effect of Ag on the control of coke formation

Parizotto, N. V., Rocha, K. D. O., Damyanova, S., Passos, F. B., Zanchet, D., Marques, C. M. P., & Bueno, J. M. C. (2007) · Applied Catalysis A General · doi:10.1016/j.apcata.2007.06.022 · Cited by 169

Hydrogenation of Ethylene and Dehydrogenation and Hydrogenolysis of Ethane on Pt(111) and Pt(211): A Density Functional Theory Study

Chen, Y., & Vlachos, D. G. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp909163z · Cited by 168

CO2 as a soft oxidant for oxidative dehydrogenation reaction: An eco benign process for industry

Mukherjee, D., Park, S.-E., & Reddy, B. M. (2016) · Journal of CO2 Utilization · doi:10.1016/j.jcou.2016.08.005 · Cited by 161

Consequences of Surface Oxophilicity of Ni, Ni-Co, and Co Clusters on Methane Activation

Tu, W., Ghoussoub, M., Singh, C. V., & Chin, Y.-H. C. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b01632 · Cited by 161

Density Functional Theory Study on Propane and Propene Adsorption on Pt(111) and PtSn Alloy Surfaces

Nykänen, L., & Honkala, K. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp1121799 · Cited by 156

Using scaling relations to understand trends in the catalytic activity of transition metals

Jones, G. A., Bligaard, T., Abild‐Pedersen, F., & Nørskov, J. K. (2008) · Journal of Physics Condensed Matter · doi:10.1088/0953-8984/20/6/064239 · Cited by 148

Revealing the Janus Character of the Coke Precursor in the Propane Direct Dehydrogenation on Pt Catalysts from a kMC Simulation

Lian, Z., Ali, S., Liu, T., et al. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b00107 · Cited by 148

Methane Reforming Reaction with Carbon Dioxide over Ni/SiO2Catalyst

Kroll, V. C. H., Swaan, H. M., Lacombe, S., & Mirodatos, C. (1996) · Journal of Catalysis · doi:10.1006/jcat.1996.0395 · Cited by 147

The role of low-coordinate oxygen on Co 3 O 4 (110) in catalyticCO oxidation

Jiang, D., & Dai, S. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c0cp01138j · Cited by 138

Thermodynamic analysis of steam reforming of methane with statistical approaches

Tabrizi, F. F., Mousavi, S. A. H. S., & Atashi, H. (2015) · Energy Conversion and Management · doi:10.1016/j.enconman.2015.07.005 · Cited by 136

Ru-doped Ni catalysts effective for the steam reforming of methane without the pre-reduction treatment with H2

Jeong, J. H., Lee, J. W., Seo, D. J., Seo, Y., Yoon, W. L., Lee, D. K., & Kim, D. H. (2006) · Applied Catalysis A General · doi:10.1016/j.apcata.2005.12.007 · Cited by 134

Structural and Mechanistic Requirements for Methane Activation and Chemical Conversion on Supported Iridium Clusters

Wei, J.-M., & Iglesia, E. (2004) · Angewandte Chemie International Edition · doi:10.1002/anie.200352703 · Cited by 134

Mechanistic insights into heterogeneous methane activation

Latimer, A. A., Aljama, H. A., Kakekhani, A., Yoo, J. S., Kulkarni, A. R., Tsai, C., Melchor, M. G., Abild‐Pedersen, F., & Nørskov, J. K. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp08003k · Cited by 133

Insight into the reaction mechanism of CO 2 activation for CH 4 reforming over NiO-MgO: A combination of DRIFTS and DFT study

Jiang, S., Lu, Y., Wang, S., Zhao, Y., & Ma, X. (2017) · Applied Surface Science · doi:10.1016/j.apsusc.2017.04.142 · Cited by 133

Hierarchical Multiscale Mechanism Development for Methane Partial Oxidation and Reforming and for Thermal Decomposition of Oxygenates on Rh

Mhadeshwar, A. B., & Vlachos, D. G. (2005) · The Journal of Physical Chemistry B · doi:10.1021/jp052479t · Cited by 132

Highly active and stable MgAl2O4-supported Rh and Ir catalysts for methane steam reforming: A combined experimental and theoretical study

Mei, D., Glezakou, V., Lebarbier, V. M., Kovařík, L., Wan, H., Albrecht, K. O., Gerber, M. A., Rousseau, R. J., & Dagle, R. A. (2014) · Journal of Catalysis · doi:10.1016/j.jcat.2014.04.021 · Cited by 131

Kinetics of propane dehydrogenation over Pt–Sn/Al2O3 catalyst

Li, Q., Sui, Z., Zhou, X., & Chen, D. (2011) · Applied Catalysis A General · doi:10.1016/j.apcata.2011.01.039 · Cited by 127

Density Functional Theory in Surface Science and Heterogeneous Catalysis

Nørskov, J. K., Scheffler, M., & Toulhoat, H. (2006) · MRS Bulletin · doi:10.1557/mrs2006.175 · Cited by 127

Operando DRIFTS and DFT Study of Propane Dehydrogenation over Solid- and Liquid-Supported Ga x Pt y Catalysts

Bauer, T., Maisel, S., Blaumeiser, D., Vecchietti, J., Taccardi, N., Wasserscheid, P., Bonivardi, A. L., Görling, A., & Libuda, J. (2019) · ACS Catalysis · doi:10.1021/acscatal.8b04578 · Cited by 125

Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis

Gaggioli, C. A., Stoneburner, S. J., Cramer, C. J., & Gagliardi, L. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b01775 · Cited by 124

Cooperation of Ni and CaO at Interface for CO 2 Reforming of CH 4 : A Combined Theoretical and Experimental Study

Wu, P., Tao, Y., Ling, H., Chen, Z., Ding, J., Zeng, X., Liao, X., Stampfl, C., & Huang, J. (2019) · ACS Catalysis · doi:10.1021/acscatal.9b02286 · Cited by 121

Challenges and opportunities for alkane functionalisation using molecular catalysts

Tang, X., Jia, X., & Huang, Z. (2017) · Chemical Science · doi:10.1039/c7sc03610h · Cited by 118

A C1 microkinetic model for methane conversion to syngas on Rh/Al2O3

Maestri, M., Vlachos, D. G., Beretta, A., Groppi, G., & Tronconi, E. (2009) · AIChE Journal · doi:10.1002/aic.11767 · Cited by 116

Catalytic partial oxidation of methane over a 4% Rh/α-Al2O3 catalyst Part II: Role of CO2 reforming

Donazzi, A., Beretta, A., Groppi, G., & Forzatti, P. (2008) · Journal of Catalysis · doi:10.1016/j.jcat.2008.02.010 · Cited by 113

Methane oxidation over Pd and Pt studied by DFT and kinetic modeling

Trinchero, A., Hellman, A., & Grönbeck, H. J. (2013) · Surface Science · doi:10.1016/j.susc.2013.06.014 · Cited by 110

Study on carbon deposition associated with catalytic CH4 reforming by using density functional theory

Liu, H., Wang, B., Fan, M., Henson, N. J., Zhang, Y., Towler, B. F., & Harris, H. G. (2013) · Fuel · doi:10.1016/j.fuel.2013.06.022 · Cited by 109

Microkinetic Analysis and Scaling Relations for Catalyst Design

Motagamwala, A. H., Ball, M. R., & Dumesic, J. A. (2018) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-060817-084103 · Cited by 109

Methane conversion using carbon dioxide as an oxidizing agent: A review

Yabe, T., & Sekine, Y. (2018) · Fuel Processing Technology · doi:10.1016/j.fuproc.2018.09.014 · Cited by 108

Adsorption and Activation of Methane on the (110) Surface of Rutile-type Metal Dioxides

Tsuji, Y., & Yoshizawa, K. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b03184 · Cited by 107

Preparation, characterization and catalytic performance of single-atom catalysts

(2017) · doi:10.1016/s1872-2067(17)62770-0 · Cited by 101

Endogenous Nanoparticles Strain Perovskite Host Lattice Providing Oxygen Capacity and Driving Oxygen Exchange and CH4 Conversion to Syngas

Kousi, K., Neagu, D., Bekris, L., Papaioannou, E. I., & Metcalfe, I. S. (2019) · Angewandte Chemie International Edition · doi:10.1002/anie.201915140 · Cited by 98

Combining CO2 Reduction with Ethane Oxidative Dehydrogenation by Oxygen-Modification of Molybdenum Carbide

Yao, S., Yan, B., Jiang, Z., Liu, Z., Wu, Q., Lee, J. H., & Chen, J. G. (2018) · ACS Catalysis · doi:10.1021/acscatal.8b00541 · Cited by 93

DFT Investigation of Intermediate Steps in the Hydrolysis of α-Al2O3(0001)

Ranea, V. A., Carmichael, I., & Schneider, W. F. (2009) · The Journal of Physical Chemistry C · doi:10.1021/jp8069892 · Cited by 92

A Catalytic Reaction Mechanism for Methane Partial Oxidation at Short Contact Times, Reforming, and Combustion, and for Oxygenate Decomposition and Oxidation on Platinum

Mhadeshwar, A. B., & Vlachos, D. G. (2007) · Industrial & Engineering Chemistry Research · doi:10.1021/ie070322c · Cited by 90

Origin of synergistic effect over Ni-based bimetallic surfaces: A density functional theory study

Chen, F., Zhu, Y., Xu, Y., Zhou, Y., Zhou, X., & Chen, D. (2012) · The Journal of Chemical Physics · doi:10.1063/1.4731811 · Cited by 87

Structural evolution of an intermetallic Pd–Zn catalyst selective for propane dehydrogenation

Gallagher, J. R., Childers, D. J., Zhao, H. Y., Winans, R. E., Meyer, R. J., & Miller, J. T. (2015) · Physical Chemistry Chemical Physics · doi:10.1039/c5cp00222b · Cited by 82

In silicosearch for novel methane steam reforming catalysts

Xu, Y., Lausche, A. C., Wang, S., Khan, T. S., Abild‐Pedersen, F., Studt, F., Nørskov, J. K., & Bligaard, T. (2013) · New Journal of Physics · doi:10.1088/1367-2630/15/12/125021 · Cited by 82

Promotional effects of chemisorbed oxygen and hydroxide in the activation of C–H and O–H bonds over transition metal surfaces

Hibbitts, D. D., & Neurock, M. (2016) · Surface Science · doi:10.1016/j.susc.2016.01.012 · Cited by 80

First Principles Micro-kinetic Model of Catalytic Non-oxidative Dehydrogenation of Ethane over Close-packed Metallic Facets

Hansen, M. H., Nørskov, J. K., & Bligaard, T. (2018) · Journal of Catalysis · doi:10.1016/j.jcat.2019.03.034 · Cited by 80

The Role of Surface Basal Planes of Layered Mixed Metal Oxides in Selective Transformation of Lower Alkanes: Propane Ammoxidation over Surface ab Planes of Mo−V−Te−Nb−O M1 Phase

Shiju, N. R., Liang, X., Weimer, A. W., Liang, C., Dai, S., & Guliants, V. V. (2008) · Journal of the American Chemical Society · doi:10.1021/ja800575v · Cited by 77

Dehydrogenation of Propane to Propylene by a Pd/Cu Single-Atom Catalyst: Insight from First-Principles Calculations

Cao, X., Ji, Y., & Luo, Y. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp508625b · Cited by 73

Tuning selectivity and stability in propane dehydrogenation by shaping Pt particles: A combined experimental and DFT study

Yang, M., Zhu, J., Zhu, Y., Sui, Z., Yu, Y., Zhou, X., & Chen, D. (2014) · Journal of Molecular Catalysis A Chemical · doi:10.1016/j.molcata.2014.08.008 · Cited by 73

Effect of Boron Promotion on Coke Formation during Propane Dehydrogenation over Pt/γ-Al 2 O 3 Catalysts

Aly, M., Fornero, E. L., Leon-Garzon, A. R., Galvita, V., & Saeys, M. (2020) · ACS Catalysis · doi:10.1021/acscatal.9b05548 · Cited by 72

Alkane Oxidation by VO2+ in the Gas Phase: A Unique Dependence of Reactivity on the Chain Length

Engeser, M., Schlangen, M., Schröder, D., Schwarz, H., Yumura, T., & Yoshizawa, K. (2003) · Organometallics · doi:10.1021/om030353h · Cited by 69

Effect of Ag on the control of Ni-catalyzed carbon formation: A density functional theory study

Xu, Y., Chen, F., Zhu, Y., Li, P., Zhou, X., Chen, D., & Yuan, W. (2011) · Catalysis Today · doi:10.1016/j.cattod.2011.08.041 · Cited by 66

Beyond the Reverse Horiuti–Polanyi Mechanism in Propane Dehydrogenation over Pt Catalysts

Xiao, L., Shan, Y., Sui, Z., Chen, D., Zhou, X., Yuan, W., & Zhu, Y. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c03381 · Cited by 66

Promotion of Pd nanoparticles by Fe and formation of a Pd3Fe intermetallic alloy for propane dehydrogenation

Yang, C., Wu, Z., Zhang, G., Sheng, H., Tian, J. J., Duan, Z., Sohn, H., Kropf, A. J., Wu, T., Krause, T. R., et al. (2018) · Catalysis Today · doi:10.1016/j.cattod.2018.07.043 · Cited by 65

Approaches for Selective Oxidation of Methane to Methanol

Sharma, R., Poelman, H., Marin, G. B., & Galvita, V. (2020) · Catalysts · doi:10.3390/catal10020194 · Cited by 63

Improved selectivity and coke resistance of core-shell alloy catalysts for propane dehydrogenation from first principles and microkinetic analysis

Xiao, L., Ma, F., Zhu, Y., Sui, Z., Zhou, J., Zhou, X., Chen, D., & Yuan, W. (2018) · Chemical Engineering Journal · doi:10.1016/j.cej.2018.09.210 · Cited by 61

Reduction kinetics and catalytic activity of VO /γ-Al2O3-ZrO2 for gas phase oxygen free ODH of ethane

Elbadawi, A. H., Ba‐Shammakh, M. S., Al-Ghamdi, S. A., Razzak, S. A., & Hossain, M. M. (2015) · Chemical Engineering Journal · doi:10.1016/j.cej.2015.08.048 · Cited by 60

Hydrothermal synthesis of spherical carbon nanoparticles (CNPs) for supercapacitor electrodes uses

Sedira, S., & Mendaci, B. (2019) · Materials for Renewable and Sustainable Energy · doi:10.1007/s40243-019-0161-0 · Cited by 60

Understanding effects of Ni particle size on steam methane reforming activity by combined experimental and theoretical analysis

Wang, Y., Wang, H., Dam, A. H., Xiao, L., Qi, Y., Niu, J., Yang, J., Zhu, Y., Holmen, A., & Chen, D. (2019) · Catalysis Today · doi:10.1016/j.cattod.2019.04.040 · Cited by 58

Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors

Xu, J., Cao, X., & Hu, P. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b08939 · Cited by 58

Theoretical Insight into Catalytic Propane Dehydrogenation on Ni(111)

Saelee, T., Namuangruk‬, S., Kungwan, N., & Junkaew, A. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b03939 · Cited by 56

Hierarchical Multiscale Modeling of Methane Steam Reforming Reactions

Chen, D., Lødeng, R., Svendsen, H. F., & Holmen, A. (2010) · Industrial & Engineering Chemistry Research · doi:10.1021/ie1006504 · Cited by 55

Effect of Ni(111) surface alloying by Pt on partial oxidation of methane to syngas: A DFT study

Zhang, M., Yang, K., Zhang, X., & Yu, Y. (2014) · Surface Science · doi:10.1016/j.susc.2014.08.023 · Cited by 53

CO2 dissociation on Ni(211)

Cao, D., Li, Y., Wang, J., et al. (2009) · Surface Science · doi:10.1016/j.susc.2009.08.008 · Cited by 52

Methane partial oxidation. Challenge and perspective

Соколовский, В. Д., Coville, N. J., Parmaliana, A., Eskendirov, I., & Makoa, M. P. (1998) · Catalysis Today · doi:10.1016/s0920-5861(98)00091-1 · Cited by 50

Tuning Adsorption and Catalytic Properties of α-Cr2O3 and ZnO in Propane Dehydrogenation by Creating Oxygen Vacancy and Doping Single Pt Atom: A Comparative First-Principles Study

Chang, Q., Yin, Q., Ma, F., Zhu, Y., Sui, Z., Zhou, X., Chen, D., & Yuan, W. (2019) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.9b01143 · Cited by 49

Theoretical Investigation of Methane Oxidation on Pd(111) and Other Metallic Surfaces

Yoo, J. S., Schumann, J., Studt, F., Abild‐Pedersen, F., & Nørskov, J. K. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b02142 · Cited by 48

Two-dimensional detailed modeling of fuel-rich H2 combustion over Rh/Al2O3 catalyst

Maestri, M., Beretta, A., Faravelli, T., Groppi, G., Tronconi, E., & Vlachos, D. G. (2008) · Chemical Engineering Science · doi:10.1016/j.ces.2008.02.024 · Cited by 47

Tailoring catalytic properties of V2O3 to propane dehydrogenation through single-atom doping: A DFT study

Zhang, J., Zhou, R.-J., Chang, Q., Sui, Z., Zhou, X., Chen, D., & Zhu, Y. (2020) · Catalysis Today · doi:10.1016/j.cattod.2020.02.023 · Cited by 46

Dual‐function catalysis in propane dehydrogenation over Pt1–Ga2O3 catalyst: Insights from a microkinetic analysis

Chang, Q., Wang, K., Hu, P., Sui, Z., Zhou, X., Chen, D., Yuan, W., & Zhu, Y. (2020) · AIChE Journal · doi:10.1002/aic.16232 · Cited by 46

Complexities in modeling of heterogeneous catalytic reactions

Keil, F. J. (2013) · Computers & Mathematics with Applications · doi:10.1016/j.camwa.2012.11.023 · Cited by 45

Kinetics of Oxidative Dehydrogenation of Propane to Propylene Using Lattice Oxygen of VOx/CaO/γAl2O3 Catalysts

Hossain, M. M. (2017) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.7b00759 · Cited by 45

A systematic study on Pt based, subnanometer-sized alloy cluster catalysts for alkane dehydrogenation: effects of intermetallic interaction

Hauser, A. W., Horn, P. R., Head‐Gordon, M., & Bell, A. T. (2016) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp00360e · Cited by 44

Enhanced catalytic behavior of Ni alloys in steam methane reforming

Yoon, Y., Kim, H., & Lee, J. (2017) · Journal of Power Sources · doi:10.1016/j.jpowsour.2017.05.076 · Cited by 44

Effects of Lattice O Atom Coordination and Pore Confinement on Selectivity Limitations for Ethane Oxidative Dehydrogenation Catalyzed by Vanadium-Oxo Species

Liu, Y., Annamalai, L., & Deshlahra, P. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b07778 · Cited by 44

Ab initio derived reaction mechanism for the dry reforming of methane on Rh doped pyrochlore catalysts

Polo‐Garzon, F., He, M. S., & Bruce, D. A. (2015) · Journal of Catalysis · doi:10.1016/j.jcat.2015.10.017 · Cited by 42

Oxidative dehydrogenation reaction of short alkanes on nanostructured carbon catalysts: a computational account

Sun, X., Han, P., Li, B., Mao, S., Liu, T., Ali, S., Lian, Z., & Su, D. (2017) · Chemical Communications · doi:10.1039/c7cc06941c · Cited by 42

First principles investigation of the surface stability and equilibrium morphology of MoO3

Sun, S., Zhu, J., Gu, S., Li, X., Lei, W. N., Jiang, Y., Yi, D., & Chen, G. H. (2018) · Applied Surface Science · doi:10.1016/j.apsusc.2018.10.162 · Cited by 42

Towards rational catalyst design: boosting the rapid prediction of transition-metal activity by improved scaling relations

Wang, Y., Xiao, L., Qi, Y., Mahmoodinia, M., Feng, X., Yang, J., Zhu, Y., & Chen, D. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp04286e · Cited by 36

Rational screening of single-atom-doped ZnO catalysts for propane dehydrogenation from microkinetic analysis

Ma, F., Chang, Q., Yin, Q., Sui, Z., Zhou, X., Chen, D., & Zhu, Y. (2020) · Catalysis Science & Technology · doi:10.1039/d0cy00609b · Cited by 34

Water Adsorption and Dissociation on Ceria‐Supported Single‐Atom Catalysts: A First‐Principles DFT+U Investigation

Han, Z., & Gao, Y. (2016) · Chemistry - A European Journal · doi:10.1002/chem.201504588 · Cited by 33

Theory of C2Hx species on Pt{110} (1×2): Reaction pathways for dehydrogenation

Anghel, A. T., Wales, D. J., Jenkins, S. J., & King, D. A. (2007) · The Journal of Chemical Physics · doi:10.1063/1.2429068 · Cited by 31

Oxidative Coupling of Methane: Opportunities for Microkinetic Model‐Assisted Process Implementations

Obradović, A., Thybaut, J. W., & Marin, G. B. (2016) · Chemical Engineering & Technology · doi:10.1002/ceat.201600216 · Cited by 28

Insight into Size- and Metal-Dependent Activity and the Mechanism for Steam Methane Re-forming in Nanocatalysis

Wang, Y., Xiao, L., Qi, Y., Yang, J., Zhu, Y., & Chen, D. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b10190 · Cited by 28

Effect of Tin in the Bulk of Platinum–Tin Alloys for Ethane Dehydrogenation

Nam, J., & Celik, F. E. (2020) · Topics in Catalysis · doi:10.1007/s11244-020-01297-w · Cited by 27

Experimental and Computational Investigation of the Role of P in Moderating Ethane Dehydrogenation Performance over Ni-Based Catalysts

Ko, J., Muhlenkamp, J. A., Bonita, Y., LiBretto, N. J., Miller, J. T., Hicks, J. C., & Schneider, W. F. (2020) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.0c00908 · Cited by 24

Tuning Methane Activation Chemistry on Alkaline Earth Metal Oxides by Doping

Aljama, H. A., Nørskov, J. K., & Abild‐Pedersen, F. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b06682 · Cited by 23

Mechanism of the catalytic oxidation of methane on Pt(1 1 1) surfaces in moist environment: A density functional theory study

Wang, R., Chen, J., Zhao, W., Wen, J., Li, H., Li, L., & Ran, J. (2018) · Applied Surface Science · doi:10.1016/j.apsusc.2018.12.055 · Cited by 22

Selective Oxidation of Hydrogen in the Presence of Propylene over Pt-Based Core–Shell Nanocatalysts

Yang, M., Chen, F., Zhu, Y., Sui, Z., Zhou, X., & Chen, D. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b03733 · Cited by 15

Acidity as Descriptor for Methanol Desorption in B-, Ga- and Ti-MFI Zeotypes

Creci, S., Martinelli, A., Vavra, S., Carlsson, P., & Skoglundh, M. (2021) · Catalysts · doi:10.3390/catal11010097 · Cited by 8

Identifying Different Types of Catalysts for CO2 Reduction by Ethane through Dry Reforming and Oxidative Dehydrogenation

Porosoff, M. D., Myint, M., Kattel, S. P., Xie, Z., Gomez, E., Liu, P., & Chen, J. G. (2015) · Angewandte Chemie · doi:10.1002/ange.201508128 · Cited by 8