Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag)

The CO and O 2 adsorption as well as CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd, Ag) are studied by density functional calculations. Our results show that CO and O 2 are adsorbed more stably on AuPd dimers than on AuAg dimers with corresponding charge state. O 2 is favorable t...

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Veröffentlicht in:	Journal of molecular modeling 2014-06, Vol.20 (6), p.2313-2313, Article 2313
Hauptverfasser:	Chen, Xuan, Lu, Rui-Feng, Kan, Er-Jun, Liu, Yu-Zhen, Xiao, Chuan-Yun, Deng, Kai-Ming
Format:	Artikel
Sprache:	eng
Schlagworte:	Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Molecular Medicine Original Paper Theoretical and Computational Chemistry
Online-Zugang:	Volltext
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