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Transition Metal Arsenide Catalysts for the Hydrogen Evolution Reaction

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journal contribution
posted on 24.09.2019 by Joseph A. Gauthier, Laurie A. King, Faith Tucker Stults, Raul A. Flores, Jakob Kibsgaard, Yagya N. Regmi, Karen Chan, Thomas F. Jaramillo
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.