The journal of physical chemistry. A
Theoretical Insights into the Reaction Mechanisms of CO Oxidation Catalyzed by Al12X (X = Be, Al, C, and P) Superatoms: The Number of Valence Electrons Determines?
Ya-Ling Ye, Xiao-Ling Zhang, Shu-Ying Huang, Wei-Ming Sun
Published: 202510.1021/acs.jpca.5c07079
Abstract
The reaction mechanisms of CO oxidation catalyzed by Al12X (X = Be, Al, C, and P) superatoms have been systemically investigated by density functional theory (DFT) calculations in this study. The adsorption behaviors of O2 and CO onto these four Al12…
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