Title : ( Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters )
Authors: Mohammad Izadyar , Azam Jamsaz ,
Full TextAbstract
Ab initio calculations, using the density functional theory with the B3LYP functional, have been applied to study the NO adsorption on the (WO3)n nano-clusters. For this study some general clusters with n=2, 3, 4, 6 have been chosen and fully optimized. The results show that the adsorption energy is not strongly dependent on the cluster size. The mean value of 25.4 kcal.mol-1 for adsorption energy confirmed the chemical nature of the NO and surface interaction which confirmed by AIM and NBO analysis.
Keywords
, WO3, DFT, Adsorption, AIM, NBO analysis
@inproceedings{paperid:1025505,
author = {Izadyar, Mohammad and Jamsaz, Azam},
title = {Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters},
booktitle = {International Conference on Nanomaterials & Nanotechnology (ICNANO-2011)},
year = {2011},
location = {Delhi, INDIA},
keywords = {WO3; DFT; Adsorption; AIM; NBO analysis},
}
%0 Conference Proceedings
%T Quantum Chemical Study of the NO Adsorption on the WO3 Nano-clusters
%A Izadyar, Mohammad
%A Jamsaz, Azam
%J International Conference on Nanomaterials & Nanotechnology (ICNANO-2011)
%D 2011
