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Benzenehexol-based 2D MOF as high-performance electrocatalyst for oxygen reduction reaction

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Title
Benzenehexol-based 2D MOF as high-performance electrocatalyst for oxygen reduction reaction
Author(s)
Gao, Zhixiao; Ma, Hao; Yuan, Saifei; Ren, Hao; Ge, Zhencui; Zhu, Houyu; Guo, Wenyue; Feng Ding; Zhao, Wen
Publication Date
2022-11
Journal
Applied Surface Science, v.601
Publisher
Elsevier B.V.
Abstract
© 2022 Elsevier B.V.Two-dimensional (2D) conductive metal–organic frameworks (MOFs) were an emerging class of potential oxygen reduction reaction (ORR) electrocatalysts to replace platinum-containing electrode materials. Herein, by first-principles calculations, we systematically studied the structural stability, electronic properties and ORR catalytic activity of metal-hexahydroxybenzene nanosheets, M3(C6O6), M = 3d and 4d transition metals. Based on formation energy, phonon spectrum and ab-initio molecular dynamics analyses, eight monolayer M3(C6O6) (M = Cr, Mn, Fe, Co, Cu, Zn, Ru and Rh) show superior thermodynamic, kinetic and thermal stabilities. Further ORR catalytic activity evaluation shown Cu3(C6O6) and Rh3(C6O6) had promising applications in catalyzing ORR 4e- pathway, with limiting potentials 0.76 and 0.80 V, respectively. The linear relationship between integrated crystal orbital Hamilton population (ICOHP) and ΔGOH∗ explains the suitable adsorption energy of OH* on the catalyst, resulting in the excellent ORR activity of Cu3(C6O6) and Rh3(C6O6). Our study on M3(C6O6) provides references for the research of other 2D MOFs as ORR catalysts.
URI
https://pr.ibs.re.kr/handle/8788114/12173
DOI
10.1016/j.apsusc.2022.154187
ISSN
0169-4332
Appears in Collections:
Center for Multidimensional Carbon Materials(다차원 탄소재료 연구단) > 1. Journal Papers (저널논문)
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