caa a22 4500 605511322 CHVBK 20210128100650.0 cr unu---uuuuu 210128e20150901xx s 000 0 eng 10.1007/s00894-015-2780-4 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2780-4 Catalytic mechanisms of Au11 and Au11-nPtn ( n =1-2) clusters: a DFT investigation on the oxidation of CO by O2 [Elektronische Daten] [Xueli Cheng, Yanyun Zhao, Feng Li, Yongjun Liu] The oxidation of CO catalyzed by clusters of Au11, Au10Pt and Au9Pt2 was investigated using the M06 functional suite of the density functional theory. Au and Pt atoms were described with the double-ζ valence basis set Los Alamos National Laboratory 2-double-z (LanL2DZ), whereas the standard 6-311++G(d,p) basis set was employed for the C and O atoms. Our theoretical model showed that (1) after coordination to Au and Au-Pt cluster, O2 and CO are apparently activated, and Mulliken charges show that the gold atoms in the active sites of Au11 are negatively charged; (2) Au-Pt clusters with 11 atoms can effectively catalyze the oxidation of CO by O2; (3) Au11 exhibits good catalytic performance for the oxidation of CO; (4) oxidation of CO occurs preferably on the Au-Pt active sites in Pt-doped clusters, and the single-center mechanisms are more favorable energetically than the two-center mechanisms; (5) after adsorption, an O2 molecule oxidates two CO molecules via stepwise mechanisms; and (6) the catalytic processes are highly exothermic. Springer-Verlag Berlin Heidelberg, 2015 CO oxidation nationallicence Au11 clusters nationallicence DFT nationallicence Au10Pt nationallicence Au9Pt2 nationallicence Cheng Xueli School of Chemistry and Chemical Engineering, Taishan University, 271021, Tai'an, Shandong, China aut Zhao Yanyun School of Chemistry and Chemical Engineering, Taishan University, 271021, Tai'an, Shandong, China aut Li Feng School of Physics and Electronic Engineering, Taishan University, 271021, Tai'an, Shandong, China aut Liu Yongjun School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-11 1610-2940 21:9<1 2015 21 894 https://doi.org/10.1007/s00894-015-2780-4 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/s00894-015-2780-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Cheng Xueli School of Chemistry and Chemical Engineering, Taishan University, 271021, Tai'an, Shandong, China aut NATIONALLICENCE 700 1- Zhao Yanyun School of Chemistry and Chemical Engineering, Taishan University, 271021, Tai'an, Shandong, China aut NATIONALLICENCE 700 1- Li Feng School of Physics and Electronic Engineering, Taishan University, 271021, Tai'an, Shandong, China aut NATIONALLICENCE 700 1- Liu Yongjun School of Chemistry and Chemical Engineering, Shandong University, 250100, Jinan, Shandong, China aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/9(2015-09-01), 1-11 1610-2940 21:9<1 2015 21 894