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

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 O2 molecule is preferentially adsorbed on Sc, Ti, V, Cr, Mn, and Fe-DG, which can avoid the CO poisoning problem...

Full description

Bibliographic Details
Main Authors: Quanguo Jiang, Jianfeng Zhang, Zhimin Ao, Huajie Huang, Haiyan He, Yuping Wu
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-05-01
Series:Frontiers in Chemistry
Subjects:
graphene
divacancy
Mn-embedded
CO oxidation
first principles calculations
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00187/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2018.00187/full

Similar Items