Transition Metal Arsenide Catalysts for the HydrogenEvolution Reaction

Joseph A. Gauthier, Laurie A. King, Faith Tucker Stults, Raul A. Flores, Jakob Kibsgaard, Yagya N. Regmi, Karen Chan, Thomas F. Jaramillo*

*Corresponding author for this work

Research output: Contribution to journalJournal articleResearchpeer-review

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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 tobe 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.
Original languageEnglish
JournalJournal of Physical Chemistry C
Issue number39
Pages (from-to)24007-24012
Number of pages6
Publication statusPublished - 2019


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