CO oxidation catalyzed by a single gold atom: benchmark calculations and the performance of DFT methods†
Abstract
Quantum chemical calculations were carried out on CO
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* Corresponding authors
a
Shanghai Key Laboratory of Molecular Catalysis & Innovative Materials, Department of Chemistry, Fudan University, Shanghai 200433, China
E-mail:
lizhenhua@fudan.edu.cn, knfan@fudan.edu.cn
Fax: (+86) 21-65643977
Quantum chemical calculations were carried out on CO
H. Fang, Z. H. Li and K. Fan, Phys. Chem. Chem. Phys., 2011, 13, 13358 DOI: 10.1039/C1CP21160A
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