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Title: Activation and adsorption of CO{sub 2} on copper surfaces and clusters

The activation and adsorption of CO{sub 2} over Cu{sub n} clusters have been investigated by first principle calculations. Results of these calculations are compared with the previous studies of adsorption of CO{sub 2} on Cu (hkl) surfaces [Wang et al. Surface Science 570 (2004) 205–217]. We find that CO{sub 2} is preferentially adsorbed over the clusters in comparison with Cu (hkl) surfaces. The Cu13 cluster in particular dissociates the CO{sub 2} molecule adsorbed on the one of the caps of the icosahedron into CO and atomic oxygen. This activated configuration can act as a precursor to reactions leading to hydrocarbon fuels from CO{sub 2}.
Authors:
;  [1] ;  [2]
  1. Department of Physics, Center of Advanced Studies, Panjab University, Chandigarh- 160014 (India)
  2. Department of Chemistry, Center of Advanced Studies, Panjab University, Chandigarh-160014 (India)
Publication Date:
OSTI Identifier:
22269462
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ADSORPTION; CARBON DIOXIDE; CARBON MONOXIDE; COMPARATIVE EVALUATIONS; COPPER; HYDROCARBONS; MOLECULES; NANOSTRUCTURES; OXYGEN; PRECURSOR; SOLID CLUSTERS; SURFACES