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In silicodiscovery of active, stable, CO-tolerant and cost-effective electrocatalysts for hydrogen evolution and oxidation
- Title
- In silicodiscovery of active, stable, CO-tolerant and cost-effective electrocatalysts for hydrogen evolution and oxidation
- Authors
- Back, Seoin; Na, Jonggeol; Tran, Kevin; Ulissi, Zachary W.
- Ewha Authors
- 나종걸
- SCOPUS Author ID
- 나종걸
- Issue Date
- 2020
- Journal Title
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- ISSN
- 1463-9076
1463-9084
- Citation
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS vol. 22, no. 35, pp. 19454 - 19458
- Publisher
- ROYAL SOC CHEMISTRY
- Indexed
- SCIE; SCOPUS
- Document Type
- Article
- 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.
- DOI
- 10.1039/d0cp03017a
- Appears in Collections:
- 공과대학 > 화공신소재공학과 > Journal papers
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