Hydrolysis at stepped MgO surfaces

Abstract

We study the adsorption of water on MgO surfaces with the Car-Parrinello method. Our simulation shows that an H2O molecule in the proximity of a perfect (001) surface is physisorbed. The binding energy is rather small and the molecule desorbs at modest temperatures. We also simulated a stepped surface. On this surface the dissociation of water proceeds very rapidly. Our simulation is the first of this kind and agrees with experimental evidence. © 1994 The American Physical Society.