Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 58, Issue -, Pages 24-30Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.commatsci.2012.01.015
Keywords
N2O adsorption; CO adsorption; Oxygen vacancy; Anatase TiO2 (101); Mars-van Krevelen mechanism; Periodic DFT
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Funding
- National Nanotechnology Center (NANOTEC)
- National Science and Technology Development Agency (NSTDA), Thailand [P-11-00409]
- Royal Golden Jubilee (RGJ) grant [PHD/0244/2549]
- TRF
- BCCMS cluster at the University Bremen
- JUROPA cluster of the Julich Supercomputer Center [zdv669]
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First-principles spin-polarized density functional theory computations in generalized gradient approximation to investigate the adsorption of N2O on the neutral and negative surfaces of the anatase TiO2 (101) and on the neutral and positive surfaces of CO pre-adsorbed TiO2 were carried out. The adsorption energies for N2O adsorbed on the TiO2 and the CO pre-adsorbed surfaces were obtained. Mechanisms for redox reaction of CO + N2O conversion to CO2 + N-2 on the neutral and positive TiO2 surfaces have been proposed and their photocatalytic involvement is described. (C) 2012 Elsevier B.V. All rights reserved.
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