Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces
Abstract
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:
-
- Universitat de Barcelona, Barcelona (Spain)
- Brookhaven National Lab. (BNL), Upton, NY (United States)
- Publication Date:
- Research Org.:
- Brookhaven National Laboratory (BNL), Upton, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- 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
- Resource 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)
- 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
Citation Formats
Posada-Pérez, Sergio, Viñes, Francesc, Rodríguez, José A., and Illas, Francesc. Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces. United States: N. p., 2015.
Web. doi:10.1063/1.4930538.
Posada-Pérez, Sergio, Viñes, Francesc, Rodríguez, José A., & Illas, Francesc. Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces. United States. https://doi.org/10.1063/1.4930538
Posada-Pérez, Sergio, Viñes, Francesc, Rodríguez, José A., and Illas, Francesc. Tue .
"Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces". United States. https://doi.org/10.1063/1.4930538. https://www.osti.gov/servlets/purl/1224780.
@article{osti_1224780,
title = {Structure and electronic properties of Cu nanoclusters supported on Mo2C(001) and MoC(001) surfaces},
author = {Posada-Pérez, Sergio and Viñes, Francesc and Rodríguez, José A. and Illas, Francesc},
abstractNote = {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.},
doi = {10.1063/1.4930538},
journal = {Journal of Chemical Physics},
number = 11,
volume = 143,
place = {United States},
year = {Tue Sep 15 00:00:00 EDT 2015},
month = {Tue Sep 15 00:00:00 EDT 2015}
}
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Works referencing / citing this record:
The conversion of CO 2 to methanol on orthorhombic β-Mo 2 C and Cu/β-Mo 2 C catalysts: mechanism for admetal induced change in the selectivity and activity
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