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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Detalhes bibliográficos
Publicado no:Front Chem
Main Authors: Jiang, Quanguo, Zhang, Jianfeng, Ao, Zhimin, Huang, Huajie, He, Haiyan, Wu, Yuping
Formato: Artigo
Idioma:Inglês
Publicado em: Frontiers Media S.A. 2018
Assuntos:
Chemistry
Acesso em linha: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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