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

Posada-Pérez, Sergio; Viñes, Francesc; Rodríguez, José A.; Illas, Francesc

doi:10.1063/1.4930538

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

Journal Article · Tue Sep 15 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4930538· OSTI ID:1224780

Posada-Pérez, Sergio ^[1]; Viñes, Francesc ^[1]; Rodríguez, José A. ^[2]; Illas, Francesc ^[1]

Universitat de Barcelona, Barcelona (Spain)
Brookhaven National Lab. (BNL), Upton, NY (United States)

In this study, the atomic structure and electronic properties of Cu_n 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.

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Research Organization:: Brookhaven National Laboratory (BNL), Upton, NY (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC00112704

OSTI ID:: 1224780

Report Number(s):: BNL-108515-2015-JA; JCPSA6; R&D Project: CO-040; KC0302010; TRN: US1500801

Journal Information:: Journal of Chemical Physics, Vol. 143, Issue 11; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 30 works

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
National Synchrotron Light Source
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Title: Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces

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