Theoretical study of adsorbed-decomposition of NO, CO and CH2O on a TiO2(1 1 0) (1×1) defect surface

Based on an ab initio method, the optimization of possible geometry structures and the calculation of the adsorbed energies, charges and populations have been carried out for the adsorbed-decomposition of NO, CO and CH2O on a TiO2(1 1 0) defect surface. The orbital interaction particulars and a promising mechanism of the adsorbed-decomposition of NO on TiO2(1 1 0) (1×1) defect surface are proposed.