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

• Published in: Science China. Physics, mechanics & astronomy Vol. 54; no. 5; pp. 804 - 808
• Main Authors: Lu, YunHao, Feng, YuanPing
• Format: Journal Article
• Language: English
• Published: Heidelberg SP Science China Press 01.05.2011; Springer Nature B.V
• 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; catalysis; DFT; electric-field; graphene
• ISSN: 1674-7348; 1869-1927
• DOI: 10.1007/s11433-011-4307-z

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.