caa a22 4500 605487855 CHVBK 20210128100452.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00214-015-1727-2 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1727-2 Effect of composition and distribution on structural and surface electronic properties of palladium-gold bimetallic nanoparticles: a density functional theory investigation [Elektronische Daten] [Chuang Yang, Ning Wang, Yongpeng Yang, Shiping Huang] The effects of atomic composition and distribution on structural and surface electronic properties of a series of Pd-Au bimetallic nanoparticles are systematically investigated by density functional theory. We employed the 55-atom icosahedral model structure in this work. It is found that the structure with more Pd-Au bonds number presents more stability. For the Pd-Au bimetallic NPs, the electrons redistribution of the surface atoms, especially for the Au atoms, is strongly influenced by the atomic distribution. The valance d-band vacancy number of the surface Pd and Au atoms decreases due to the mixing of the two metals. In contrast to the Au atoms, the d-band center of the surface Pd changes almost linearly with the Pd composition increasing. In addition, the d-band center of the vertex atoms is closer to the Fermi level compared with that of the edge atoms in Pd n Au55−n bimetallic NPs. The investigations may be helpful in designing catalysis of Pd-Au bimetallic NPs since d-band center could be used as a general measure of local surface reactivity. Springer-Verlag Berlin Heidelberg, 2015 Surface electronic properties nationallicence Pd-Au bimetallic NPs nationallicence Composition distribution nationallicence Density functional theory nationallicence Yang Chuang State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut Wang Ning State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut Yang Yongpeng State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut Huang Shiping State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-8 1432-881X 134:10<1 2015 134 214 https://doi.org/10.1007/s00214-015-1727-2 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/s00214-015-1727-2 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Yang Chuang State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut NATIONALLICENCE 700 1- Wang Ning State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut NATIONALLICENCE 700 1- Yang Yongpeng State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut NATIONALLICENCE 700 1- Huang Shiping State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-8 1432-881X 134:10<1 2015 134 214