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Oxidation of CO Catalyzed by a Cu Cluster: Influence of an Electric Field
Author(s) -
Liu Wei,
Zhao Yonghao,
Zhang Renqin,
Li Ying,
Lavernia Enrique J.,
Jiang Qing
Publication year - 2009
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.200900431
Subject(s) - catalysis , adsorption , electric field , chemistry , density functional theory , cluster (spacecraft) , field (mathematics) , transition metal , transition state , molecule , heterogeneous catalysis , computational chemistry , chemical physics , analytical chemistry (journal) , organic chemistry , physics , mathematics , quantum mechanics , computer science , pure mathematics , programming language
Adsorption ability and reaction rate are two essential parameters that define the efficiency of a catalyst. Herein, we implement density functional theory (DFT) and report that CO can be oxidized by a pyramidal Cu cluster with an associated reaction barrier E b =1.317 eV. In this case, our transition state calculations reveal that the barrier can be significantly lowered after superimposing a negative electric field. Moreover, when the field intensity corresponds to F =−0.010 au, the magnitude of E b =0.698 eV is equivalent to—or lower than—those of typical catalysts such as Pt, Rh, and Pd. The superimposition of a positive field is found to enhance the release of the nascent CO 2 molecule. Our study demonstrates that small Cu clusters have better adsorption ability than the corresponding flat surface while the field can be used to enhance the purification of the exhaust gas.