First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects
DC Field | Value | Language |
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dc.contributor.author | Kim, Seung-hoon | - |
dc.contributor.author | Kang, Yoonmook | - |
dc.contributor.author | Ham, Hyung Chul | - |
dc.date.accessioned | 2022-02-16T00:42:37Z | - |
dc.date.available | 2022-02-16T00:42:37Z | - |
dc.date.created | 2022-01-20 | - |
dc.date.issued | 2021-11 | - |
dc.identifier.issn | 1996-1073 | - |
dc.identifier.uri | https://scholar.korea.ac.kr/handle/2021.sw.korea/135924 | - |
dc.description.abstract | We examined the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) of Pt-based Pt3M/Pt nanoalloy catalysts (where M represents a 3d transition metal) for bifunctional electrocatalysts using spin-polarized density functional theory calculations. First, the stability of the Pt3M/Pt catalyst was investigated by calculating the bulk formation energy and surface separation energy. Using the calculated adsorption energies for the OER/ORR intermediates in the modeled catalysts, we predicted the OER/ORR overpotentials and potential limiting steps for each catalyst. The origins of the enhanced catalytic reactivity in Pt3M/Pt catalysts caused by strain and ligand effects are explained separately. In addition, compared to Pt(111), the OER and ORR activities in a Pt3Ni/Pt-skin catalyst with a Pt skin layer were increased by 13.7% and 18.4%, respectively, due to the strain and ligand effects. It was confirmed that compressive strain and ligand effects are key factors in improving the catalytic performance of OER/ORR bifunctional catalysts. | - |
dc.language | English | - |
dc.language.iso | en | - |
dc.publisher | MDPI | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | CATALYSTS | - |
dc.subject | DESIGN | - |
dc.title | First-Principles Study of Pt-Based Bifunctional Oxygen Evolution & Reduction Electrocatalyst: Interplay of Strain and Ligand Effects | - |
dc.type | Article | - |
dc.contributor.affiliatedAuthor | Kang, Yoonmook | - |
dc.identifier.doi | 10.3390/en14227814 | - |
dc.identifier.scopusid | 2-s2.0-85119973026 | - |
dc.identifier.wosid | 000727073800001 | - |
dc.identifier.bibliographicCitation | ENERGIES, v.14, no.22 | - |
dc.relation.isPartOf | ENERGIES | - |
dc.citation.title | ENERGIES | - |
dc.citation.volume | 14 | - |
dc.citation.number | 22 | - |
dc.type.rims | ART | - |
dc.type.docType | Article | - |
dc.description.journalClass | 1 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Energy & Fuels | - |
dc.relation.journalWebOfScienceCategory | Energy & Fuels | - |
dc.subject.keywordPlus | CATALYSTS | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | DESIGN | - |
dc.subject.keywordAuthor | bifunctional | - |
dc.subject.keywordAuthor | density functional theory | - |
dc.subject.keywordAuthor | electrocatalyst | - |
dc.subject.keywordAuthor | oxygen evolution reaction | - |
dc.subject.keywordAuthor | oxygen reduction reaction | - |
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