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Lee, Geunsik
Electronic Structure and Transport in Condensed Materials
Research Interests
  • open quantum system, non-equilibrium electron transport
  • electron correlation, dynamical mean field theory
  • 2D materials, metal complexes

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Late Transition Metal Doped MXenes Showing Superb Bifunctional Electrocatalytic Activities for Water Splitting via Distinctive Mechanistic Pathways

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dc.contributor.author Anand, Rohit ko
dc.contributor.author Nissimagoudar, Arun S. ko
dc.contributor.author Umer, Muhammad ko
dc.contributor.author Ha, Miran ko
dc.contributor.author Zafari, Mohammad ko
dc.contributor.author Umer, Sohaib ko
dc.contributor.author Lee, Geunsik ko
dc.contributor.author Kim, Kwang S. ko
dc.date.available 2021-12-16T07:59:47Z -
dc.date.created 2021-12-09 ko
dc.date.issued 2021-12 ko
dc.identifier.citation ADVANCED ENERGY MATERIALS, v.11, no.48, pp.2102388 ko
dc.identifier.issn 1614-6832 ko
dc.identifier.uri https://scholarworks.unist.ac.kr/handle/201301/55158 -
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. ko
dc.language 영어 ko
dc.publisher WILEY-V C H VERLAG GMBH ko
dc.title Late Transition Metal Doped MXenes Showing Superb Bifunctional Electrocatalytic Activities for Water Splitting via Distinctive Mechanistic Pathways ko
dc.type ARTICLE ko
dc.identifier.scopusid 2-s2.0-85118581936 ko
dc.identifier.wosid 000715156800001 ko
dc.type.rims ART ko
dc.identifier.doi 10.1002/aenm.202102388 ko
dc.identifier.url https://onlinelibrary.wiley.com/doi/10.1002/aenm.202102388 ko
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