The first-principles study of the adsorption of Cu<subscript>n</subscript> (n = 2–4) clusters on graphene doped with B.
In: Molecular Physics, Jg. 119 (2021-04-01), Heft 7, S. 1-8
academicJournal
Zugriff:
The first-principles based on density functional theory (DFT) is used to study the adsorption behaviour of small Cun (n = 2–4) clusters on graphene. Through the calculation and analysis, we can find that the adsorption of Cu clusters on intrinsic graphene is weak, and it is only physical adsorption. After doping B atoms, the adsorption energy and charge transfer between graphene and Cu clusters greatly increases, and the adsorption distance significantly decreases. In addition, an obvious hybridization between B-doped graphene and Cu clusters takes place. This indicates that doping B can greatly enhance the adsorption of Cu clusters on graphene. As indicated by the calculated growth energy and aggregation energy, doping B can effectively inhibit the aggregation of Cun clusters on graphene. The research suggests that B-doped graphene could be a suitable supporting material in metal-based electrocatalysts. [ABSTRACT FROM AUTHOR]
Titel: |
The first-principles study of the adsorption of Cu<subscript>n</subscript> (n = 2–4) clusters on graphene doped with B.
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Autor/in / Beteiligte Person: | Chen, T. ; An, L. ; Jia, X. |
Zeitschrift: | Molecular Physics, Jg. 119 (2021-04-01), Heft 7, S. 1-8 |
Veröffentlichung: | 2021 |
Medientyp: | academicJournal |
ISSN: | 0026-8976 (print) |
DOI: | 10.1080/00268976.2020.1856430 |
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