화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.106, No.36, 9359-9366, 2002
Study of gamma-alumina surface reactivity: Adsorption of water and hydrogen sulfide on octahedral aluminum sites
We report on a study of adsorption of probe molecules on the aluminum sites of gamma-alumina surface planes. DFT electronic structure and total energy calculations for (100) and (1100) surface planes were carried out in order to find the reactive sites. The adsorption of two molecular species (water and hydrogen sulfide) was studied using a DFT plane-wave pseudopotential method. We found that both molecules were adsorbed on the (100) surface and that both molecules were dissociated on the (1100) surface. Consequently, the (110D) surface is more reactive than the (100) surface.