Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1012, Issue -, Pages 50-55Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2011.12.039
Keywords
Adsorption and reaction energies; CO; CO2; N2O; N-2; NO and NH3 gases
Categories
Funding
- National Nanotechnology Center (NANOTEC)
- National Science and Technology Development Agency (NSTDA), Thailand [P-11-00409]
- Graduate School, Chulalongkorn University, Thailand
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Adsorption energies of CO, CO2, N2O, N-2, NO, NH3 and CO/N2O, NO/NH3 and CO2/N-2 co-adsorptions on the ZnO graphene-like nanosheet (ZnOGLNS) were obtained using DFT calculations. The energies and thermodynamic properties for conversion of CO + N2O to CO2 + N-2 over the ZnOGLNS, its equilibrium constant and adsorption coefficients are reported. The activation energy for the conversion reaction of CO + N2O to CO2 + N-2 over the ZnOGLNS of 42.30 kcal/mol was obtained. The CO + N2O to CO2 + N-2 conversion over the ZnOGLNS is the energetically and thermodynamically preferred reaction. (C) 2012 Elsevier B.V. All rights reserved.
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