High-Entropy Alloys as a Discovery Platform for Electrocatalysis

Nanostructured High‐Entropy Alloys with Multiple Principal Elements: Novel Alloy Design Concepts and Outcomes

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Origin of the Overpotential for Oxygen Reduction at a Fuel-Cell Cathode

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Microstructural development in equiatomic multicomponent alloys

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A critical review of high entropy alloys and related concepts

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Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals

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The atomic simulation environment—a Python library for working with atoms

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Improved Oxygen Reduction Activity on Pt 3 Ni(111) via Increased Surface Site Availability

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Theoretical surface science and catalysis—calculations and concepts

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Solid‐Solution Phase Formation Rules for Multi‐component Alloys

Zhang, Y., Zhou, Y., Lin, J., Chen, G. L., & Liaw, P. K. (2008) · Advanced Engineering Materials · doi:10.1002/adem.200700240 · Cited by 3,484

Alloys of platinum and early transition metals as oxygen reduction electrocatalysts

Greeley, J., Stephens, I. E. L., Bondarenko, A. S., Johansson, T. P., Hansen, H. A., Jaramillo, T. F., Rossmeisl, J., Chorkendorff, I., & Nørskov, J. K. (2009) · Nature Chemistry · doi:10.1038/nchem.367 · Cited by 3,203

Prediction of high-entropy stabilized solid-solution in multi-component alloys

Yang, X. M., & Zhang, Y. (2012) · Materials Chemistry and Physics · doi:10.1016/j.matchemphys.2011.11.021 · Cited by 2,950

Vegard’s law

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Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

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Real-space grid implementation of the projector augmented wave method

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Carbothermal shock synthesis of high-entropy-alloy nanoparticles

Yao, Y.-G., Huang, Z.-N., Xie, P.-F., Lacey, S., Jacob, R., Xie, H., Chen, F.-J., Nie, A.-M., Pu, T., Rehwoldt, M. C., et al. (2018) · Science · doi:10.1126/science.aan5412 · Cited by 1,742

Effects of Al addition on the microstructure and mechanical property of AlxCoCrFeNi high-entropy alloys

Wang, W.-R., Wang, W., Wang, S.-C., Tsai, Y.-C., Lai, C.-H., & Yeh, J. (2012) · Intermetallics · doi:10.1016/j.intermet.2012.03.005 · Cited by 1,524

Ru–Pt core–shell nanoparticles for preferential oxidation of carbon monoxide in hydrogen

Alayoǧlu, S., Nilekar, A. U., Mavrikakis, M., & Eichhorn, B. W. (2008) · Nature Materials · doi:10.1038/nmat2156 · Cited by 1,249

Understanding the electrocatalysis of oxygen reduction on platinum and its alloys

Stephens, I. E. L., Bandarenka, A. S., Vej-Hansen, U. G., Rossmeisl, J., & Chorkendorff, I. (2012) · Energy & Environmental Science · doi:10.1039/c2ee03590a · Cited by 1,193

Tuning the activity of Pt alloy electrocatalysts by means of the lanthanide contraction

Escudero-Escribano, M., Malacrida, P., Hansen, M. H., Vej-Hansen, U. G., Velázquez-Palenzuela, A., Tripkovic, V., Schiøtz, J., Rossmeisl, J., Stephens, I. E. L., & Chorkendorff, I. (2016) · Science · doi:10.1126/science.aad8892 · Cited by 1,057

Surface segregation energies in transition-metal alloys

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Finding optimal surface sites on heterogeneous catalysts by counting nearest neighbors

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Introducing structural sensitivity into adsorption–energy scaling relations by means of coordination numbers

Calle‐Vallejo, F., Loffreda, D., Koper, M. T. M., & Sautet, P. (2015) · Nature Chemistry · doi:10.1038/nchem.2226 · Cited by 846

Catalyst Design by Interpolation in the Periodic Table: Bimetallic Ammonia Synthesis Catalysts

Jacobsen, C. J. H., Dahl, S., Clausen, B. S., Bahn, S. R., Logadóttir, Á., & Nørskov, J. K. (2001) · Journal of the American Chemical Society · doi:10.1021/ja010963d · Cited by 832

Role of Steps in N 2 Activation on Ru(0001)

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Water adsorption and the wetting of metal surfaces

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Discovery of a Multinary Noble Metal–Free Oxygen Reduction Catalyst

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Hume-Rothery Rules for Structurally Complex Alloy Phases

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Steady state oxygenreduction and cyclic voltammetry

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First hexagonal close packed high-entropy alloy with outstanding stability under extreme conditions and electrocatalytic activity for methanol oxidation

Yusenko, K. V., Riva, S., Carvalho, P. A., Yusenko, M. V., Arnaboldi, S., Sukhikh, A. S., Hanfland, M., & Gromilov, S. А. (2017) · Scripta Materialia · doi:10.1016/j.scriptamat.2017.05.022 · Cited by 256

High Throughput Experimental and Theoretical Predictive Screening of Materials − A Comparative Study of Search Strategies for New Fuel Cell Anode Catalysts

Strasser, P., Fan, Q., Devenney, M., Weinberg, W. H., Liu, P., & Nørskov, J. K. (2003) · The Journal of Physical Chemistry B · doi:10.1021/jp030508z · Cited by 255

Mechanism of electrochemical oxidation of ammonia

Bunce, N. J., & Bejan, D. (2011) · Electrochimica Acta · doi:10.1016/j.electacta.2011.07.078 · Cited by 255

Recent advances in electrocatalysts for electro-oxidation of ammonia

Zhong, C. M., Hu, W., & Cheng, Y. F. (2012) · Journal of Materials Chemistry A · doi:10.1039/c2ta00607c · Cited by 244

Toward an Active and Stable Catalyst for Oxygen Evolution in Acidic Media: Ti‐Stabilized MnO2

Frydendal, R., Paoli, E. A., Chorkendorff, I., Rossmeisl, J., & Stephens, I. E. L. (2015) · Advanced Energy Materials · doi:10.1002/aenm.201500991 · Cited by 232

Development of a novel high-entropy alloy with eminent efficiency of degrading azo dye solutions

Lv, Z. Y., Liu, X. J., Jia, B., Wang, H., Wu, Y., & Lü, Z. (2016) · Scientific Reports · doi:10.1038/srep34213 · Cited by 183

Orbitalwise Coordination Number for Predicting Adsorption Properties of Metal Nanocatalysts

Ma, X., & Xin, H. (2017) · Physical Review Letters · doi:10.1103/physrevlett.118.036101 · Cited by 175

Learning from Data: A Short Course

Abu‐Mostafa, Y. S., Magdon‐Ismail, M., & Lin, H.-T. (2012) · Cited by 149

Multi-component nanoporous platinum–ruthenium–copper–osmium–iridium alloy with enhanced electrocatalytic activity towards methanol oxidation and oxygen reduction

Chen, X., Si, C., Gao, Y., Frenzel, J. A., Sun, J., Eggeler, G., & Zhang, Z. (2014) · Journal of Power Sources · doi:10.1016/j.jpowsour.2014.09.076 · Cited by 125

Electrochemical oxidation of ammonia in alkaline solutions: its application to an amperometric sensor

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Elucidation of the Oxygen Reduction Volcano in Alkaline Media using a Copper–Platinum(111) Alloy

Jensen, K. D., Tymoczko, J., Rossmeisl, J., Bandarenka, A. S., Chorkendorff, I., Escudero‐Escribano, M., & Stephens, I. E. L. (2018) · Angewandte Chemie International Edition · doi:10.1002/anie.201711858 · Cited by 95

Quantifying Uncertainty in Activity Volcano Relationships for Oxygen Reduction Reaction

Deshpande, S., Kitchin, J. R., & Viswanathan, V. (2016) · ACS Catalysis · doi:10.1021/acscatal.6b00509 · Cited by 87

Recent progress in the structure control of Pd–Ru bimetallic nanomaterials

Wu, D., Kusada, K., & Kitagawa, H. (2016) · Science and Technology of Advanced Materials · doi:10.1080/14686996.2016.1221727 · Cited by 68

Trends of Oxygen Reduction Reaction on Platinum Alloys: A Computational and Experimental Study

Lin, S.-P., Wang, K., Liu, C.-W., Chen, H.-S., & Wang, J. (2015) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.5b02849 · Cited by 56

Oxygen Reduction on Structurally Well Defined, Bimetallic PtRu Surfaces: Monolayer PtxRu1−x/Ru(0001) Surface Alloys Versus Pt Film Covered Ru(0001)

Brimaud, S., Engstfeld, A. K., Alves, O. B., Hoster, H. E., & Behm, R. J. (2013) · Topics in Catalysis · doi:10.1007/s11244-013-0177-0 · Cited by 43

Acetylene Adsorption on Pd–Ag Alloys: Evidence for Limited Island Formation and Strong Reverse Segregation from Monte Carlo Simulations

Vignola, E., Steinmann, S. N., Mapihan, K. L., Vandegehuchte, B. D., Curulla‐Ferré, D., & Sautet, P. (2018) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.8b04108 · Cited by 42

Effect of Atomic Vacancies on the Structure and the Electrocatalytic Activity of Pt‐rich/C Nanoparticles: A Combined Experimental and Density Functional Theory Study

Bacq, O. L., Pasturel, A., Chattot, R., Previdello, B. A. F., Nelayah, J., Asset, T., Dubau, L., & Maillard, F. M. (2017) · ChemCatChem · doi:10.1002/cctc.201601672 · Cited by 31

Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy

Wang, Z., & Hu, P. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp08493a · Cited by 21

Water adsorption on bimetallic PtRu/Pt(111) surface alloys

Fischer, J. M. T. A., Mahlberg, D., Roman, T., & Groß, A. (2016) · Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences · doi:10.1098/rspa.2016.0618 · Cited by 17

High-entropy ceramics

Oses, C., Toher, C., & Curtarolo, S. (2020) · Nature Reviews Materials · doi:10.1038/s41578-019-0170-8 · Cited by 2,081

High-entropy nanoparticles: Synthesis-structure-property relationships and data-driven discovery

Yao, Y., Dong, Q., Brozena, A., Luo, J., Miao, J., Chi, M., Wang, C., Kevrekidis, I. G., Ren, Z. J., Greeley, J., et al. (2022) · Science · doi:10.1126/science.abn3103 · Cited by 1,081

High-entropy energy materials: challenges and new opportunities

Ma, Y., Ma, Y., Wang, Q., Schweidler, S., Botros, M., Fu, T., Hahn, H., Brezesinski, T., & Breitung, B. (2021) · Energy & Environmental Science · doi:10.1039/d1ee00505g · Cited by 963

High-entropy materials for catalysis: A new frontier

Sun, Y., & Dai, S. (2021) · Science Advances · doi:10.1126/sciadv.abg1600 · Cited by 942

High-Entropy Alloys as a Platform for Catalysis: Progress, Challenges, and Opportunities

Yue, X., Li, S., Qian, Y., Zhu, W., Yuan, H., Jiang, P., Guo, R., & Wang, L. (2020) · ACS Catalysis · doi:10.1021/acscatal.0c03617 · Cited by 876

Computational Screening of Pt-Skin Oxygen Reduction Reaction Electrocatalyst Supported by Random Solid-Solution PtPdRhIrRu Alloy

Aliman, J. M., Ebaya, J. L. P., Bongabong, K. J., Domato, D. C., Chan, G. L., & Ambolode, L. C., II (2026) · Journal of Physics Conference Series · doi:10.1088/1742-6596/3268/1/012025

Unraveling Reactivity Origin of Oxygen Reduction at High-Entropy Alloy Electrocatalysts with a Computational and Data-Driven Approach

Huang, Y., Wang, S., Wang, X., Omidvar, N., Achenie, L. E. K., Skrabalak, S. E., & Xin, H. (2024) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.4c01630 · Cited by 29

Inverse design and discovery of high entropy alloy catalysts for efficient oxygen evolution reaction

Thoudam, J., & Jain, A. (2026) · The Journal of Chemical Physics · doi:10.1063/5.0328756

Machine-learning-assisted discovery of highly efficient high-entropy alloy catalysts for the oxygen reduction reaction

Wan, X., Zhang, Z., Yu, W., Niu, H., Wang, X., & Guo, Y. (2022) · Patterns · doi:10.1016/j.patter.2022.100553 · Cited by 93

Following Paths of Maximum Catalytic Activity in the Composition Space of High‐Entropy Alloys

Plenge, M. K., Pedersen, J. K., Mints, V. A., Arenz, M., & Rossmeisl, J. (2022) · Advanced Energy Materials · doi:10.1002/aenm.202202962 · Cited by 44