Electric-field control of the activity of the graphene-based catalyst

Effects of an electric field on CO oxidation of Au-embedded graphene are investigated using first-principles method. Results of our calculations show that the initial step of the reaction is more likely to proceed via the Langmuir-Hinshelwood mecha- nism in the presence of the field, and the reactio...

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Bibliographic Details
Published in:Science China. Physics, mechanics & astronomy mechanics & astronomy, 2011-05, Vol.54 (5), p.804-808
Main Authors: Lu, YunHao, Feng, YuanPing
Format: Article
Language:English
Subjects:
Astronomy
Carbon dioxide
Carbon monoxide
Chemical reactions
Classical and Continuum Physics
Electric fields
First principles
Gold
Graphene
Langmuir
Mathematical analysis
Observations and Techniques
Oxidation
Physics
Physics and Astronomy
Research Paper
二氧化碳
催化剂
化学反应控制
反应活性
电场控制
第一原理方法
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Summary:Effects of an electric field on CO oxidation of Au-embedded graphene are investigated using first-principles method. Results of our calculations show that the initial step of the reaction is more likely to proceed via the Langmuir-Hinshelwood mecha- nism in the presence of the field, and the reaction barrier can be tuned continuously by the electric field. However, the applied electric field makes it more difficult for the product of the reaction, CO2, to desorb from the reaction site. These two competing effects make an electric field not entirely advantageous in controlling the activity of Au-embedded graphene for CO oxidation reaction. Nevertheless, the findings of our study provide a basis for further investigation on control of chemical reactions by electric fields.
ISSN:1674-7348
1869-1927
DOI:10.1007/s11433-011-4307-z