(72e) First-Principles Study of Small Molecule Adsorption On SrTiO3 Surfaces

The adsorption and reactivity of low-coordinated sites on oxide surfaces is of interest in a range of catalyst applications. In this contribution, we examine representative probe molecules, H2O and NH3, on the perovskite SrTiO3 surfaces using density functional theory (DFT). We have characterized adsorption on the low-Miller index surfaces to examine the effect of polar versus non-polar surfaces. We will report on DFT calculations of H2O and NH3 adsorption and disassociation on all terminations of the SrTiO3(100), SrTiO3(110) and SrTiO3(111) surfaces. We have examined the effects of surface coverage and termination on the favorability of molecular or dissociative adsorption and the resulting adsorption structures. Where possible, our DFT results will be compared to available ultra high vacuum experimental data to provide further insight into adsorption of small molecules on various SrTiO3 surfaces.