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DC Field | Value | Language |
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dc.citation.endPage | 4537 | - |
dc.citation.number | 20 | - |
dc.citation.startPage | 4530 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY LETTERS | - |
dc.citation.volume | 13 | - |
dc.contributor.author | Zafari, Mohammad | - |
dc.contributor.author | Umer, Muhammad | - |
dc.contributor.author | Nissimagoudar, Arun S. | - |
dc.contributor.author | Anand, Rohit | - |
dc.contributor.author | Ha, Miran | - |
dc.contributor.author | Umer, Sohaib | - |
dc.contributor.author | Lee, Geunsik | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-21T14:10:06Z | - |
dc.date.available | 2023-12-21T14:10:06Z | - |
dc.date.created | 2023-06-21 | - |
dc.date.issued | 2022-05 | - |
dc.description.abstract | To tune single-atom catalysts (SACs) for effective nitrogen reduction reaction (NRR), we investigate various transition metals implanted on boron-arsenide (BAs), boron-phosphide (BP), and boron-antimony (BSb) using density functional theory (DFT). Interestingly, W-BAs shows high catalytic activity and excellent selectivity with an insignificant barrier of only 0.05 eV along the distal pathway and a surmountable kinetic barrier of 0.34 eV. The W-BSb and Mo-BSb exhibit high performances with limiting potentials of −0.19 and −0.34 V. The Bader-charge descriptor reveals that the charge transfers from substrate to *NNH in the first protonation step and from *NH3 to substrate in the last protonation step, circumventing a big hurdle in NRR by achieving negative free energy change of *NH2 to *NH3. Furthermore, machine learning (ML) descriptors are introduced to reduce computational cost. Our rational design meets the three critical prerequisites of chemisorbing N2 molecules, stabilizing *NNH, and destabilizing *NH2 adsorbates for high-efficiency NRR. | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY LETTERS, v.13, no.20, pp.4530 - 4537 | - |
dc.identifier.doi | 10.1021/acs.jpclett.2c00918 | - |
dc.identifier.issn | 1948-7185 | - |
dc.identifier.scopusid | 2-s2.0-85131107556 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/64604 | - |
dc.identifier.url | https://pubs.acs.org/doi/10.1021/acs.jpclett.2c00918?cookieSet=1 | - |
dc.identifier.wosid | 000806610000018 | - |
dc.language | 영어 | - |
dc.publisher | American Chemical Society | - |
dc.title | Unveiling the Role of Charge Transfer in Enhanced Electrochemical Nitrogen Fixation at Single-Atom Catalysts on BX Sheets (X = As, P, Sb) | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Science & Technology - Other Topics; Materials Science; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | BORON-NITRIDE | - |
dc.subject.keywordPlus | N-2 REDUCTION | - |
dc.subject.keywordPlus | ELECTROREDUCTION | - |
dc.subject.keywordPlus | ELECTROCATALYST | - |
dc.subject.keywordPlus | AMMONIA | - |
dc.subject.keywordPlus | GRAPHENE | - |
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