Effect of composition and distribution on structural and surface electronic properties of palladium-gold bimetallic nanoparticles: a density functional theory investigation
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| 001 | 605487855 | ||
| 003 | CHVBK | ||
| 005 | 20210128100452.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20151001xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00214-015-1727-2 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1727-2 | ||
| 245 | 0 | 0 | |a Effect of composition and distribution on structural and surface electronic properties of palladium-gold bimetallic nanoparticles: a density functional theory investigation |h [Elektronische Daten] |c [Chuang Yang, Ning Wang, Yongpeng Yang, Shiping Huang] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Surface electronic properties |2 nationallicence | |
| 690 | 7 | |a Pd-Au bimetallic NPs |2 nationallicence | |
| 690 | 7 | |a Composition distribution |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 700 | 1 | |a Yang |D Chuang |u State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China |4 aut | |
| 700 | 1 | |a Wang |D Ning |u State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China |4 aut | |
| 700 | 1 | |a Yang |D Yongpeng |u State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China |4 aut | |
| 700 | 1 | |a Huang |D Shiping |u State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/10(2015-10-01), 1-8 |x 1432-881X |q 134:10<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1727-2 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1727-2 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Chuang |u State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Wang |D Ning |u State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Yang |D Yongpeng |u State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Huang |D Shiping |u State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, 100029, Beijing, China |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/10(2015-10-01), 1-8 |x 1432-881X |q 134:10<1 |1 2015 |2 134 |o 214 | ||