Please use this identifier to cite or link to this item: https://doi.org/10.1007/s11433-011-4307-z
Title: Electric-field control of the activity of the graphene-based catalyst
Authors: Lu, Y. 
Feng, Y. 
Keywords: catalysis
DFT
electric-field
graphene
Issue Date: May-2011
Source: Lu, Y., Feng, Y. (2011-05). Electric-field control of the activity of the graphene-based catalyst. Science China: Physics, Mechanics and Astronomy 54 (5) : 804-808. ScholarBank@NUS Repository. https://doi.org/10.1007/s11433-011-4307-z
Abstract: 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 mechanism 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, CO 2, 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. © Science China Press and Springer-Verlag Berlin Heidelberg 2011.
Source Title: Science China: Physics, Mechanics and Astronomy
URI: http://scholarbank.nus.edu.sg/handle/10635/98692
ISSN: 16747348
DOI: 10.1007/s11433-011-4307-z
Appears in Collections:Staff Publications

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