Full metadata record
DC Field | Value | Language |
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dc.contributor.author | Lee, Sungwoo | - |
dc.contributor.author | Hong, Deokgi | - |
dc.contributor.author | Kim, Ji-Yong | - |
dc.contributor.author | Nam, Dae-Hyun | - |
dc.contributor.author | Kang, Sungwoo | - |
dc.contributor.author | Han, Seungwu | - |
dc.contributor.author | Joo, Young-Chang | - |
dc.contributor.author | Lee, Gun-Do | - |
dc.date.accessioned | 2021-10-12T06:00:05Z | - |
dc.date.available | 2021-10-12T06:00:05Z | - |
dc.date.created | 2021-06-14 | - |
dc.date.issued | 2021-05 | - |
dc.identifier.issn | 2574-0970 | - |
dc.identifier.uri | http://hdl.handle.net/20.500.11750/15472 | - |
dc.description.abstract | Molybdenum disulfide (MoS2) has attracted much attention as a material to replace the noble-metal-based hydrogen evolution reaction catalyst. Polymorphism is an important factor in improving the catalytic performance of transition-metal dichalcogenides (TMDs) including MoS2. Several methods have been proposed to synthesize the 1T/1T′ phase with high catalytic efficiency, and a gas-solid reaction has recently been proposed as one of the alternative methods. However, the atomic-scale reaction mechanism between gas molecules and MoS2 has not been clarified. Here, we report a detailed atomic-scale mechanism of structural phase transition of MoS2 nanocrystals under reaction with CO gas molecules using density functional theory calculations. We confirm that the evaporation of S atoms at the edge is much faster than the evaporation at the basal plane of MoS2 nanocrystals. It is found that the S evaporation at the edge induces the structural change from 2H to 1T/1T′ in the basal plane of nanocrystals. The structural change is also attributed to the chain reaction due to the sequential migration of S atoms to the octahedral sites, which is energetically favorable. The present results provide a guideline for the gas-solid reaction-based phase control of TMDs including MoS2 to synthesize a high-performance catalyst. © 2021 American Chemical Society. | - |
dc.language | English | - |
dc.publisher | American Chemical Society | - |
dc.title | Density Functional Theory Study of Edge-Induced Atomic-Scale Structural Phase Transitions of MoS2Nanocrystals: Implications for a High-Performance Catalyst | - |
dc.type | Article | - |
dc.identifier.doi | 10.1021/acsanm.1c00828 | - |
dc.identifier.wosid | 000657373800123 | - |
dc.identifier.scopusid | 2-s2.0-85106503858 | - |
dc.identifier.bibliographicCitation | ACS Applied Nano Materials, v.4, no.5, pp.5496 - 5502 | - |
dc.description.isOpenAccess | FALSE | - |
dc.subject.keywordAuthor | carbon monoxide | - |
dc.subject.keywordAuthor | catalyst | - |
dc.subject.keywordAuthor | DFT | - |
dc.subject.keywordAuthor | HER | - |
dc.subject.keywordAuthor | MoS2 | - |
dc.subject.keywordAuthor | nanocrystal | - |
dc.subject.keywordAuthor | structural phase transition | - |
dc.subject.keywordPlus | Structural phase transition | - |
dc.subject.keywordPlus | Transition metal dichalcogenides | - |
dc.subject.keywordPlus | Density functional theory | - |
dc.subject.keywordPlus | Atoms | - |
dc.subject.keywordPlus | Catalysts | - |
dc.subject.keywordPlus | Density of gases | - |
dc.subject.keywordPlus | Evaporation | - |
dc.subject.keywordPlus | Layered semiconductors | - |
dc.subject.keywordPlus | Molecules | - |
dc.subject.keywordPlus | Molybdenum compounds | - |
dc.subject.keywordPlus | Nanocrystals | - |
dc.subject.keywordPlus | Polymorphism | - |
dc.subject.keywordPlus | Precious metals | - |
dc.subject.keywordPlus | Sulfur compounds | - |
dc.subject.keywordPlus | Atomic-scale mechanisms | - |
dc.subject.keywordPlus | Catalytic efficiencies | - |
dc.subject.keywordPlus | Catalytic performance | - |
dc.subject.keywordPlus | Density functional theory studies | - |
dc.subject.keywordPlus | Gas-solid reaction | - |
dc.subject.keywordPlus | Molybdenum disulfide | - |
dc.citation.endPage | 5502 | - |
dc.citation.number | 5 | - |
dc.citation.startPage | 5496 | - |
dc.citation.title | ACS Applied Nano Materials | - |
dc.citation.volume | 4 | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Science & Technology - Other Topics; Materials Science | - |
dc.relation.journalWebOfScienceCategory | Nanoscience & Nanotechnology; Materials Science, Multidisciplinary | - |
dc.type.docType | Article | - |
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