Adsorption and reaction of CO on (100) surface of SrTiO3 by density function theory calculation

Adsorption and reaction of CO on two possible terminations of SrTiO3 ( 100) surface are investigated by the first- principles calculation of plane wave ultrasoft pseudopotential based on the density function theory. The adsorption energy, Mulliken population analysis, density of states ( DOS) and electronic density difference of CO on SrTiO3 ( 100) surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy ( 0.449 eV) is quite small. CO molecules adsorb weakly on the SrTiO3 ( 100) surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism.