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DC Field | Value | Language |
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dc.citation.number | 48 | - |
dc.citation.startPage | 2102388 | - |
dc.citation.title | ADVANCED ENERGY MATERIALS | - |
dc.citation.volume | 11 | - |
dc.contributor.author | Anand, Rohit | - |
dc.contributor.author | Nissimagoudar, Arun S. | - |
dc.contributor.author | Umer, Muhammad | - |
dc.contributor.author | Ha, Miran | - |
dc.contributor.author | Zafari, Mohammad | - |
dc.contributor.author | Umer, Sohaib | - |
dc.contributor.author | Lee, Geunsik | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-21T14:51:18Z | - |
dc.date.available | 2023-12-21T14:51:18Z | - |
dc.date.created | 2021-12-09 | - |
dc.date.issued | 2021-12 | - |
dc.description.abstract | MXenes have been widely used as substrates of hybrid electrocatalysts for water splitting due to their stability and metallic properties. However, tuning MXenes towards superb hydrogen/oxygen evolution reaction (HER/OER) activity has remained elusive. Using first-principles calculations along with machine learning (ML) based descriptors, it is shown that late transition metal doping is able to significantly promote HER/OER activities. Both single-atom adsorption onto a stable hollow site above the outer oxygen layer single-atom catalyst 1 (SAC1), and single-atom replacement at a sub-surface metal layer (SAC2) are considered. An adsorbate evolving mechanism (AEM) is preferred for SAC1, while the increased M-O bond covalency for SAC2 makes lattice oxygen mechanism (LOM) favored. It is found that a single Ni or Co atom embedded into MXenes provides a suitable number of electrons for optimal AEM and raises the O 2p band towards activated LOM. The stability and superb bifunctional catalytic capability of MXene combinations (Ni-doped Sc3N2O2 and Ni-doped Nb3C2O2) towards both HER and OER are demonstrated. The electronic and geometric descriptors used in the ML analysis work universally for classification of high-performing HER/OER catalysts. This work provides a rational strategy for promoting bifunctional electrocatalytic activities based on low-cost MXenes metals. | - |
dc.identifier.bibliographicCitation | ADVANCED ENERGY MATERIALS, v.11, no.48, pp.2102388 | - |
dc.identifier.doi | 10.1002/aenm.202102388 | - |
dc.identifier.issn | 1614-6832 | - |
dc.identifier.scopusid | 2-s2.0-85118581936 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/55158 | - |
dc.identifier.url | https://onlinelibrary.wiley.com/doi/10.1002/aenm.202102388 | - |
dc.identifier.wosid | 000715156800001 | - |
dc.language | 영어 | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | Late Transition Metal Doped MXenes Showing Superb Bifunctional Electrocatalytic Activities for Water Splitting via Distinctive Mechanistic Pathways | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter | - |
dc.relation.journalResearchArea | Chemistry; Energy & Fuels; Materials Science; Physics | - |
dc.type.docType | Article; Early Access | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordAuthor | adsorbates evolution mechanism | - |
dc.subject.keywordAuthor | hydrogen evolution reaction | - |
dc.subject.keywordAuthor | lattice oxygen mechanism | - |
dc.subject.keywordAuthor | MXenes | - |
dc.subject.keywordAuthor | oxygen evolution reaction | - |
dc.subject.keywordPlus | LAYERED DOUBLE HYDROXIDE | - |
dc.subject.keywordPlus | OXYGEN EVOLUTION | - |
dc.subject.keywordPlus | HYDROGEN EVOLUTION | - |
dc.subject.keywordPlus | ELECTROLYSIS | - |
dc.subject.keywordPlus | EFFICIENT | - |
dc.subject.keywordPlus | NANOSHEETS | - |
dc.subject.keywordPlus | CATALYST | - |
dc.subject.keywordPlus | DESIGN | - |
dc.subject.keywordPlus | OXIDES | - |
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