Adsorption and Reaction of CO on (100) Surface of SrTiO ₃ by Density Function Theory Calculation

Abstract

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.