期刊
JOURNAL OF ALLOYS AND COMPOUNDS
卷 770, 期 -, 页码 934-941出版社
ELSEVIER SCIENCE SA
DOI: 10.1016/j.jallcom.2018.08.208
关键词
Silver; Platinum; Stability; DFT; XRD; UV-Vis
资金
- Vrije Universiteit Brussel
- FWO
- National Science Centre in Poland [2015/19/N/ST5/00501]
- Flemish Supercomputer Center (VSC)
The stability of Ag-Pt systems: 13-atoms icosahedral cluster model (Ag13-nPtn) and 54-atoms (111) surface slab model (45Ag9Pt) have been systematically investigated by using Density Functional Theory within the generalized gradient approximation (DFT-GGA). Experimentally tested resistance of AgPt alloy nanoparticles supported on silica to decay upon temperature treatment (423 K-573 K in N-2 flow) have shown to correlate with theoretical results. The stability of the clusters as a function of AgPt composition decreases with increasing content of Pt. The general stability trend of the AgPt alloy was maintained, in theory and experiment, for the Ag/Pt molar ratio of 1.6-5.1. Two particularly stable Ag/Pt compositions were revealed: 1.6 and 0.4. It was also found that surface location of platinum is responsible for stabilization of the Ag-Pt nanostructured alloy. (C) 2018 Elsevier B.V. All rights reserved.
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