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Catalytic activity of Ni3Mo surfaces for hydrogen evolution reaction: A density functional theory approach

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Abstract
Ni3Mo alloys are promising non-platinum group metal catalyst candidates for hydrogen evolution reactions in alkaline solution. The Volmer step for the hydrogen evolution reaction in alkaline medium was examined using density functional theory (DFT). We examined hydrogen adsorption on Ni3Mo surfaces [(001), (020), (100), and (101)]. Ni3Mo(101) showed the fastest dissociation of water in the first step of the HER among the investigated Ni3Mo surfaces. Hydrogen atom chemisorption is a key reaction that determines HER performance; the adsorption free energies revealed that Ni3Mo(101) has a higher electrocatalytic activity compared to the other surfaces of Ni3Mo. Our work provides insight into the excellent HER catalytic performance of Ni3Mo in alkaline solution and is expected to inform the design of efficient binary non-PGM catalyst for the HER.
Author(s)
Nguyet N. T. Pham강성구김형준박찬호한병찬이승걸
Issued Date
2021
Type
Article
Keyword
Ni3MoHydrogen evolution reactionsCatalytic water dissociationDensity functional theoryPolymer electrolyte membrane fuel cells
DOI
10.1016/j.apsusc.2020.147894
URI
https://oak.ulsan.ac.kr/handle/2021.oak/9218
https://ulsan-primo.hosted.exlibrisgroup.com/primo-explore/fulldisplay?docid=TN_cdi_elsevier_sciencedirect_doi_10_1016_j_apsusc_2020_147894&context=PC&vid=ULSAN&lang=ko_KR&search_scope=default_scope&adaptor=primo_central_multiple_fe&tab=default_tab&query=any,contains,Catalytic%20activity%20of%20Ni3Mo%20surfaces%20for%20hydrogen%20evolution%20reaction:%20A%20density%20functional%20theory%20approach&offset=0&pcAvailability=true
Publisher
APPLIED SURFACE SCIENCE
Location
네덜란드
Language
영어
ISSN
0169-4332
Citation Volume
537
Citation Number
1
Citation Start Page
147894
Citation End Page
147894
Appears in Collections:
Engineering > Chemical Engineering
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