A DFT study on CO oxidation catalyzed by subnanometer AlCun (n = 1–3) clusters

• Published in: Russian Journal of Physical Chemistry A Vol. 88; no. 7; pp. 1113 - 1123
• Main Authors: Dong, Xiaona, Guo, Ling, Wen, Caixia, Ren, Ningning, Niu, Shuangshu
• Format: Journal Article
• Language: English
• Published: Moscow Pleiades Publishing 2014
• Subjects: Chemical Kinetics and Catalysis; Chemistry; Chemistry and Materials Science; Physical Chemistry; AlCu; CO oxidation; density functional theory; mechanism; clusters

Through the first-principle density-functional theory (DFT) calculations, we have made an exhaustive study of the mechanism of CO oxidation catalyzed by AlCu n ( n = 1–3) clusters on gas phase. It is shown that mixing two different metals (Al and Cu) can have beneficial effects on the catalytic acti...