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Theoretical Study of Methanol Synthesis from CO2Hydrogenation on Metal-Doped Cu(111) Surfaces
Open accessAbstract
Density functional theory (DFT) calculations and Kinetic Monte Carlo (KMC) simulations were employed to investigate the methanol synthesis reaction from CO 2 hydrogenation (CO 2 + 3H 2 → CH 3 OH + H 2 O) on metal-doped Cu(111) surfaces. Both the formate pathway and the reverse water-gas shift (RWGS) reaction followed by a CO hydrogenation pathway (RWGS + CO-Hydro) were considered in the study. Our calculations showed that the overall methanol yield increased in the sequence: Au/Cu(111) < Cu(111) < Pd/Cu(111) < Rh/Cu(111) < Pt/Cu(111) < Ni/Cu(111). On Au/Cu(111) and Cu(111), the formate pathway dominates the methanol production. Doping Au does not help the methanol synthesis on Cu(111). Pd, Rh, Pt, and Ni are able to promote the methanol production on Cu(111), where the conversion via the RWGS + CO-Hydro pathway is much faster than that via the formate pathway. Further kinetic analysis revealed that the methanol yield on Cu(111) was controlled by three factors: the dioxomethylene hydrogenation barrier, the CO binding energy, and the CO hydrogenation barrier. Accordingly, two possible descriptors are identified which can be used to describe the catalytic activity of Cu-based catalysts toward methanol synthesis. One is the activation barrier of dioxomethylene hydrogenation, and the other is the CO binding energy. An ideal Cu-based catalyst for the methanol synthesis via CO 2 hydrogenation should be able to hydrogenate dioxomethylene easily and bond CO moderately, being strong enough to favor the desired CO hydrogenation rather than CO desorption but weak enough to prevent CO poisoning. In this way, the methanol production via both the formate and the RWGS + CO-Hydro pathways can be facilitated.
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Citations
Cites
Accurate and simple analytic representation of the electron-gas correlation energy
Perdew, J. P., & Wang, Y. (1992) · Physical Review B · doi:10.1103/physrevb.45.13244 · Cited by 25,089
From molecules to solids with the DMol3 approach
Delley, B. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1316015 · Cited by 11,026
An all-electron numerical method for solving the local density functional for polyatomic molecules
Delley, B. (1990) · The Journal of Chemical Physics · doi:10.1063/1.458452 · Cited by 10,536
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
Halgren, T. A., & Lipscomb, W. N. (1977) · Chemical Physics Letters · doi:10.1016/0009-2614(77)80574-5 · Cited by 2,009
Song, C. (2006) · Catalysis Today · doi:10.1016/j.cattod.2006.02.029 · Cited by 1,809
Mechanism of Methanol Synthesis on Cu through CO2and CO Hydrogenation
Grabow, L. C., & Mavrikakis, M. (2011) · ACS Catalysis · doi:10.1021/cs200055d · Cited by 1,269
On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper
Gokhale, A. A., Dumesic, J. A., & Mavrikakis, M. (2008) · Journal of the American Chemical Society · doi:10.1021/ja0768237 · Cited by 984
Beyond Oil and Gas: The Methanol Economy
Olah, G. A., Goeppert, A., & Prakash, G. K. S. (2009) · Wiley eBooks · doi:10.1002/9783527627806 · Cited by 786
Subramani, V., & Gangwal, S. K. (2008) · Energy & Fuels · doi:10.1021/ef700411x · Cited by 718
A short review of catalysis for CO2 conversion
Ma, J., Sun, N., Zhang, X., Zhao, N., Xiao, F., Wei, W., & Sun, Y. (2009) · Catalysis Today · doi:10.1016/j.cattod.2009.08.015 · Cited by 707
Heterogeneous catalytic synthesis of ethanol from biomass-derived syngas
Spivey, J. J., & Egbebi, A. (2007) · Chemical Society Reviews · doi:10.1039/b414039g · Cited by 645
Arena, F., Barbera, K., Italiano, G., Bonura, G., Spadaro, L., & Frusteri, F. (2007) · Journal of Catalysis · doi:10.1016/j.jcat.2007.04.003 · Cited by 553
Yang, Y., Evans, J., Rodriguez, J. A., White, M. G., & Liu, P. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c001484b · Cited by 552
Self-citationLigand and ensemble effects in adsorption on alloy surfaces
Liu, P., & Nørskov, J. K. (2001) · Physical Chemistry Chemical Physics · doi:10.1039/b103525h · Cited by 532
Self-citationWaugh, K. C. (1992) · Catalysis Today · doi:10.1016/0920-5861(92)80122-4 · Cited by 517
Recent Advances in Catalysts for Methanol Synthesis via Hydrogenation of CO and CO2
Liu, X.-M., Lu, G. Q., Yan, Z.-F., & Beltramini, J. (2003) · Industrial & Engineering Chemistry Research · doi:10.1021/ie020979s · Cited by 510
Mitigation of CO2by Chemical Conversion: Plausible Chemical Reactions and Promising Products
Xiaoding, X., & Moulijn, J. A. (1996) · Energy & Fuels · doi:10.1021/ef9501511 · Cited by 465
Zhao, Y.-F., Yang, Y., Mims, C., Peden, C. H. F., Li, J., & Mei, D. (2011) · Journal of Catalysis · doi:10.1016/j.jcat.2011.04.012 · Cited by 462
Self-citationYoshihara, J., & Campbell, C. T. (1996) · Journal of Catalysis · doi:10.1006/jcat.1996.0240 · Cited by 417
Mechanism of Ethanol Synthesis from Syngas on Rh(111)
Choi, Y., & Liu, P. (2009) · Journal of the American Chemical Society · doi:10.1021/ja903013x · Cited by 351
Self-citationIn-SituInfrared Study of Methanol Synthesis from H2/CO2over Cu/SiO2and Cu/ZrO2/SiO2
Fisher, I. A., & Bell, A. T. (1997) · Journal of Catalysis · doi:10.1006/jcat.1997.1870 · Cited by 346
CO2 fixation into methanol at Cu/ZrO2 interface from first principles kinetic Monte Carlo
Tang, Q.-L., Hong, Q.-J., & Liu, Z.-P. (2009) · Journal of Catalysis · doi:10.1016/j.jcat.2009.01.017 · Cited by 226
Efficient Monte Carlo methods for the simulation of catalytic surface reactions
Lukkien, J. J., Segers, J. P. L., Hilbers, P. A. J., Gelten, R. J., & Jansen, A. P. J. (1998) · Physical Review E · doi:10.1103/physreve.58.2598 · Cited by 223
Effects of metal-support interactions on the synthesis of methanol over palladium
RYNDIN, Y. (1981) · Journal of Catalysis · doi:10.1016/0021-9517(81)90341-9 · Cited by 202
Mei, D., Rousseau, R., Kathmann, S. M., Glezakou, V.-A., Engelhard, M. H., Jiang, W., Wang, C., Gerber, M. A., White, J. F., & Stevens, D. J. (2010) · Journal of Catalysis · doi:10.1016/j.jcat.2010.02.020 · Cited by 195
CO2 hydrogenation over metal/zirconia catalysts
Wambach, J., Baiker, A., & Wokaun, A. (1999) · Physical Chemistry Chemical Physics · doi:10.1039/a904923a · Cited by 188
Methanol synthesis and reverse water-gas shift kinetics over clean polycrystalline copper
Yoshihara, J., Parker, S. C., Schafer, A., & Campbell, C. T. (1995) · Catalysis Letters · doi:10.1007/bf00808595 · Cited by 178
Carbon Dioxide Hydrogenation on Ni(110)
Vesselli, E., De Rogatis, L., Ding, X., Baraldi, A., Savio, L., Vattuone, L., Rocca, M., Fornasiero, P., Peressi, M., Baldereschi, A., et al. (2008) · Journal of the American Chemical Society · doi:10.1021/ja802554g · Cited by 171
Basic evidences for methanol-synthesis catalyst design
Arena, F., Italiano, G., Barbera, K., Bonura, G., Spadaro, L., & Frusteri, F. (2009) · Catalysis Today · doi:10.1016/j.cattod.2008.11.022 · Cited by 147
The role of hydrogen in methanol synthesis over copper catalysts
BURCH, R. R. J., Golunski, S., & Spencer, M. S. (1990) · Catalysis Letters · doi:10.1007/bf00772093 · Cited by 147
(Non)formation of Methanol by Direct Hydrogenation of Formate on Copper Catalysts
Yang, Y., Mims, C. A., Disselkamp, R. S., Kwak, J., Peden, C. H. F., & Campbell, C. T. (2010) · The Journal of Physical Chemistry C · doi:10.1021/jp104068k · Cited by 128
Self-citationMethanol Synthesis from CO2, CO, and H2over Cu(100) and Ni/Cu(100)
Nerlov, J., & Chorkendorff, I. (1999) · Journal of Catalysis · doi:10.1006/jcat.1998.2301 · Cited by 125
DFT Study of Formaldehyde and Methanol Synthesis from CO and H2 on Ni(111)
Remediakis, I. N., Abild‐Pedersen, F., & Nørskov, J. K. (2004) · The Journal of Physical Chemistry B · doi:10.1021/jp0493374 · Cited by 111
Methanol synthesis from CO2, CO and H2 over Cu(100) and Cu(100) modified by Ni and Co
Nerlov, J., Sckerl, S., Wambach, J., & Chorkendorff, I. (2000) · Applied Catalysis A General · doi:10.1016/s0926-860x(99)00311-7 · Cited by 102
Two-Stage Kinetic Model of Primary Coal Liquefaction
Xu, B., & Kandiyoti, R. (1996) · Energy & Fuels · doi:10.1021/ef9600265 · Cited by 97
Monte Carlo simulations of adsorption-induced segregation
Christoffersen, E., Stoltze, P., & Nørskov, J. K. (2002) · Surface Science · doi:10.1016/s0039-6028(02)01158-5 · Cited by 89
Nerlov, J., & Chorkendorff, I. (1998) · Catalysis Letters · doi:10.1023/a:1019033517855 · Cited by 82
A model catalyst for methanol synthesis: Zn-deposited and Zn-free Cu surfaces
Nakamura, I., Fujitani, T., UCHIJIMA, T., & Nakamura, J. (1996) · Journal of Vacuum Science & Technology A Vacuum Surfaces and Films · doi:10.1116/1.579970 · Cited by 81
Rh-Decorated Cu Alloy Catalyst for Improved C2Oxygenate Formation from Syngas
Zhao, Y., Yang, M., Sun, D., Su, H., Sun, K., Ma, X., Bao, X., & Li, W. (2011) · The Journal of Physical Chemistry C · doi:10.1021/jp204961g · Cited by 68
Isotope Effects in Methanol Synthesis and the Reactivity of Copper Formates on a Cu/SiO2 Catalyst
Yang, Y., Mims, C. A., Disselkamp, R. S., Mei, D., Kwak, J., Szanyi, J., Peden, C. H. F., & Campbell, C. T. (2008) · Catalysis Letters · doi:10.1007/s10562-008-9592-4 · Cited by 59
Self-citationInteraction of carbon dioxide with Cu overlayers on Pt(111)
Schumacher, N., Andersson, K. J., Grabow, L. C., Mavrikakis, M., Nerlov, J., & Chorkendorff, I. (2008) · Surface Science · doi:10.1016/j.susc.2007.11.030 · Cited by 50
Cited by
Highly active copper-ceria and copper-ceria-titania catalysts for methanol synthesis from CO 2
Graciani, J., Mudiyanselage, K., Xu, F., Baber, A. E., Evans, J., Senanayake, S. D., Stacchiola, D. J., Liu, P., Hrbek, J., Sanz, J. F., et al. (2014) · Science · doi:10.1126/science.1253057 · Cited by 1,452
Self-citationTuning Selectivity of CO2 Hydrogenation Reactions at the Metal/Oxide Interface
Kattel, S., Liu, P., & Chen, J. G. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b05362 · Cited by 1,259
Self-citationUnderstanding plasma catalysis through modelling and simulation—a review
Neyts, E. C., & Bogaerts, A. (2014) · Journal of Physics D: Applied Physics · doi:10.1088/0022-3727/47/22/224010 · Cited by 342
Ye, J., Liu, C.-J., Mei, D., & Ge, Q. (2014) · Journal of Catalysis · doi:10.1016/j.jcat.2014.06.002 · Cited by 271
Impacts of the Catalyst Structures on CO2 Activation on Catalyst Surfaces
Etim, U. J., Zhang, C., & Zhong, Z. (2021) · Nanomaterials · doi:10.3390/nano11123265 · Cited by 175
Metadata
- Authors
- Yang, Y., White, M. G., & Liu, P.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-12-21
- Volume
- 116
- Issue
- 1
- Pages
- 248-256
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W2802178028
- Cited by
- 308
- References
- 42
- FWCI
- 4.79
- Type
- journal article
- Language
- en
- Open access
- bronze
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