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Title: Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces

In this study, the atomic structure and electronic properties of Cun nanoclusters (n = 4, 6, 7, and 10) supported on cubic nonpolar δ-MoC(001) and orthorhombic C- or Mo-terminated polar β-Mo2C(001) surfaces have been investigated by means of periodic density functional theory based calculations. The electronic properties have been analyzed by means of the density of states, Bader charges, and electron localization function plots. The Cu nanoparticles supported on β-Mo2C(001), either Mo- or C-terminated, tend to present a two-dimensional structure whereas a three-dimensional geometry is preferred when supported on δ-MoC(001), indicating that the Mo:C ratio and the surface polarity play a key role determining the structure of supported clusters. Nevertheless, calculations also reveal important differences between the C- and Mo-terminated β-Mo2C(001) supports to the point that supported Cu particles exhibit different charge states, which opens a way to control the reactivity of these potential catalysts.
Authors:
 [1] ;  [1] ;  [2] ;  [1]
  1. Universitat de Barcelona, Barcelona (Spain)
  2. Brookhaven National Lab. (BNL), Upton, NY (United States)
Publication Date:
OSTI Identifier:
1224780
Report Number(s):
BNL--108515-2015-JA
Journal ID: ISSN 0021-9606; JCPSA6; R&D Project: CO-040; KC0302010; TRN: US1500801
Grant/Contract Number:
SC00112704
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 143; Journal Issue: 11; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Brookhaven National Laboratory (BNL), Upton, NY (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY National Synchrotron Light Source; molybdenum; surface structure; nanoparticles; adsorption; cluster geometric structure; density functional calculations; molybdenum carbide surfaces; copper clusters; charge transfer; electronic structure