In silicodiscovery of active, stable, CO-tolerant and cost-effective electrocatalysts for hydrogen evolution and oxidation
- 주제(기타) Chemistry, Physical
- 주제(기타) Physics, Atomic, Molecular & Chemical
- 설명문(일반) [Back, Seoin] Sogang Univ, Dept Chem & Biomol Engn, Seoul 04107, South Korea; [Na, Jonggeol] Ewha Womans Univ, Div Chem Engn & Mat Sci, Seoul 03760, South Korea; [Tran, Kevin; Ulissi, Zachary W.] Carnegie Mellon Univ, Dept Chem Engn, Pittsburgh, PA 15213 USA
- 관리정보기술 faculty
- 등재 SCIE, SCOPUS
- OA유형 Green Submitted
- 발행기관 ROYAL SOC CHEMISTRY
- 발행년도 2020
- URI http://www.dcollection.net/handler/ewha/000000174547
- 본문언어 영어
- Published As http://dx.doi.org/10.1039/d0cp03017a
- PubMed https://pubmed.ncbi.nlm.nih.gov/32856642
초록/요약
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.
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