期刊
APPLIED SURFACE SCIENCE
卷 601, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2022.154187
关键词
2D conductive MOFs; Structural stability; Electronic properties; Catalytic activity; First-principles calculation
类别
资金
- National Natural Science Foundation of China [12104513]
- Shandong Provincial Natural Science Foundation of China [ZR2020QA050]
- National Key Research and Development Program of China [2019YFA0708703]
- Taishan Scholars Program of Shandong Province [tsqn201909071]
The study found that metal-hexahydroxybenzene nanosheets M-3(C6O6) showed excellent performance in terms of structural stability, electronic properties, and ORR catalytic activity, especially for Cu-3(C6O6) and Rh-3(C6O6) which demonstrated promising catalytic effects in the oxygen reduction reaction.
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, M-3(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 Cu-3(C6O6) and Rh-3(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 delta G(OH* )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 M-3(C6O6) provides references for the research of other 2D MOFs as ORR catalysts.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据