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Transition Metal Arsenide Catalysts for the Hydrogen Evolution Reaction

Gauthier, Joseph A and King, Laurie A and Stults, Faith Tucker and Flores, Raul A and Kibsgaard, Jakob and Regmi, Yagya N and Chan, Karen and Jaramillo, Thomas F (2019) Transition Metal Arsenide Catalysts for the Hydrogen Evolution Reaction. The Journal of Physical Chemistry C, 123 (39). pp. 24007-24012. ISSN 1932-7447

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Abstract

We report, to our knowledge for the first time, a combined experimental and density functional theory (DFT) investigation into the activity and stability of cobalt, molybdenum, and copper arsenides as catalysts for the hydrogen evolution reaction (HER). We find CoAs and MoAs to be the most active arsenide materials. We discuss the trends between calculated surface vacancy formation energies and catalyst stability. Using a simple thermodynamic model of HER activity, we find consistent trends between hydrogen binding free energy and the experimentally observed activity.

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