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Title: Interactions of small platinum clusters with the TiC(001) surface

Density functional theory calculations are used to elucidate the interactions of small platinum clusters (Pt{sub n}, nā€‰=ā€‰1ā€“5) with the TiC(001) surface. The results are analyzed in terms of geometric, energetic, and electronic properties. It is found that a single Pt atom prefers to be adsorbed at the C-top site, while a Pt{sub 2} cluster prefers dimerization and a Pt{sub 3} cluster forms a linear structure on the TiC(001). As for the Pt{sub 4} cluster, the three-dimensional distorted tetrahedral structure and the two-dimensional square structure almost have equal stability. In contrast with the two-dimensional isolated Pt{sub 5} cluster, the adsorbed Pt{sub 5} cluster prefers a three-dimensional structure on TiC(001). Substantial charge transfer takes place from TiC(001) surface to the adsorbed Pt{sub n} clusters, resulting in the negatively charged Pt{sub n} clusters. At last, the d-band centers of the absorbed Pt atoms and their implications in the catalytic activity are discussed.
Authors:
; ;  [1] ;  [1] ;  [2]
  1. College of Physics and Electronic Engineering, Henan Normal University, Xinxiang, Henan 453007 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22492921
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 18; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; DENSITY FUNCTIONAL METHOD; DIMERIZATION; PLATINUM; SURFACES; THREE-DIMENSIONAL LATTICES; TITANIUM CARBIDES; TWO-DIMENSIONAL SYSTEMS