First Principles Study on the CO Oxidation on Mn-Embedded Divacancy Graphene

The CO oxidation mechanism on graphene with divacancy (DG) embedded with transition metal from Sc to Zn has been studied by using first principles calculations. The results indicate that O(2) molecule is preferentially adsorbed on Sc, Ti, V, Cr, Mn, and Fe-DG, which can avoid the CO poisoning proble...

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Опубликовано в: :Front Chem
Главные авторы: Jiang, Quanguo, Zhang, Jianfeng, Ao, Zhimin, Huang, Huajie, He, Haiyan, Wu, Yuping
Формат: Artigo
Язык:Inglês
Опубликовано: Frontiers Media S.A. 2018
Предметы:
Chemistry
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC5992397/
https://ncbi.nlm.nih.gov/pubmed/29911100
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2018.00187
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