In silicodiscovery of active, stable, CO-tolerant and cost-effective electrocatalysts for hydrogen evolution and oxidation

Seoin Back, Jonggeol Na, Kevin Tran, Zachary W. Ulissi

Research output: Contribution to journalArticlepeer-review

7 Scopus citations

Abstract

Various databases of density functional theory (DFT) calculations for materials and adsorption properties are currently available. Using the Materials Project and GASpy databases of material stability and binding energies (H* and CO*), respectively, we evaluate multiple aspects of catalysts to discover active, stable, CO-tolerant, and cost-effective hydrogen evolution and oxidation catalysts. Finally, we suggest a few candidate materials for future experimental validations. We highlight that the stability analysis is easily obtainable but provides invaluable information to assess thermodynamic and electrochemical stability, bridging the gap between simulations and experiments. Furthermore, it reduces the number of expensive DFT calculations required to predict catalytic activities of surfaces by filtering out unstable materials.

Original languageEnglish
Pages (from-to)19454-19458
Number of pages5
JournalPhysical Chemistry Chemical Physics
Volume22
Issue number35
DOIs
StatePublished - 21 Sep 2020

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