Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts

Lin L.; Nguyen M.T.

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Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts

机译：小金团簇阴离子上CO氧化的理论研究：碳酸盐加合物的作用

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CO oxidation on Au2n- (n = 1 - 4) cluster anions are investigated using DFT methods. O_2 prefers to bind on-top to a gold atom. Binding energies of O_2 on Au2n- are in the range of 0.8-1.2 eV. CO molecule can then insert into the O-O bond of Au2nO2- to form carbonate species, that are the most stable Au2nCO3- isomers, and thus expected to play an important role in CO oxidation. The negative charges of the gold carbonates are mainly distributed on the CO_3 moieties. The gold carbonate anions can yield CO_2 by direct dissociation or react with another CO to produce 2(CO_2).

机译：使用DFT方法研究了Au2n-（n = 1-4）簇阴离子上的CO氧化。 O_2倾向于与金原子顶部结合。 O 2在Au 2n-上的结合能在0.8-1.2 eV的范围内。然后，CO分子可以插入Au2nO2-的O-O键中以形成碳酸盐物质，它们是最稳定的Au2nCO3-异构体，因此有望在CO氧化中发挥重要作用。碳酸金的负电荷主要分布在CO_3部分上。碳酸金阴离子可通过直接离解产生CO_2或与另一种CO反应生成2（CO_2）。

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《Chemical Physics Letters》 |2010年第3期|共5页
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Lin L.; Nguyen M.T.;
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Theoretical study of CO oxidation on small gold cluster anions: Role of the carbonate adducts

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