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Theoretical study of CO adsorption on the illuminated TiO2 (0 0 1) surface
, Article Applied Surface Science ; Volume 256, Issue 12 , 2010 , Pages 3795-3798 ; 01694332 (ISSN) ; Sadighi Bonabi, R ; Sharif University of Technology
Abstract
A quantum modeling of the CO adsorption on illuminated anatase TiO2 (0 0 1) is presented. The calculated adsorption energy and geometries of illuminated case are compared with the ground state case. The calculations were achieved by using DFT formalism and the BH and HLYP. Upon photoexcitation, an electron-hole pair is generated. Comparing of natural population in the ground state and the exited state, shows that an electron is trapped in a Ti4+ ion and a hole is localized in an oxygen ion. The photoelectron helps generation of a CO2 molecule on the TiO2 surface. As shown by optimization of these systems, the CO molecule adsorbed vertically on the TiO2 (0 0 1) surface in the ground state...