caa a22 4500 606182365 CHVBK 20210128100815.0 cr unu---uuuuu 210128e20150301xx s 000 0 eng 10.1007/s10876-014-0838-6 doi (NATIONALLICENCE)springer-10.1007/s10876-014-0838-6 A DFT Study of the CO Oxidation Mechanism on AlnAu (n=1-12) Clusters [Elektronische Daten] [Xiaoyu An, Ling Guo, Aixia Li] The CO oxidation on Aluminum-doped gold clusters AlnAu with n=1-12 is investigated by density functional theory computations, using Perdew-Burke-Ernzerh functional along with the LANL2DZ pseudopotential basis for Au and 6-31G(d, p) basis for aluminum, oxygen and carbon. It is shown that mixing two different metals (Al and Au) can have beneficial effects on the catalytic activities and the alloyed Al11Au cluster is proposed as the best effective nanocatalysts. Springer Science+Business Media New York, 2015 AlnAu nationallicence CO oxidation nationallicence Nanocatalysts nationallicence Density functional theory nationallicence An Xiaoyu School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, 041004, Linfen, China aut Guo Ling School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, 041004, Linfen, China aut Li Aixia School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, 041004, Linfen, China aut Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 505-527 1040-7278 26:2<505 2015 26 10876 https://doi.org/10.1007/s10876-014-0838-6 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s10876-014-0838-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- An Xiaoyu School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, 041004, Linfen, China aut NATIONALLICENCE 700 1- Guo Ling School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, 041004, Linfen, China aut NATIONALLICENCE 700 1- Li Aixia School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, 041004, Linfen, China aut NATIONALLICENCE 773 0- Journal of Cluster Science Springer US; http://www.springer-ny.com 26/2(2015-03-01), 505-527 1040-7278 26:2<505 2015 26 10876