Water Adsorption on the Reconstructed Surfaces as Studied By Plane Wave Calculations

The water adsorption models on the 110 surface of Strontium Titanat with 1×2 reconstruction were of great importance. Thus, their structures were employed for the plane wave quantum mechanical calculations. In order to reach to the optimized structures, the structures of adsorbent surface, adsorbed species as well as adsorbent surface plus adsorbed species were exposure to the structural optimization calculations applying periodic approach. The PBE approach of density functional theory was employed in these calculations. Moreover to use of pseudopotentials, the plane wave basis functions were employed.After surveys, it was yielded that adsorption on the titanium connected to four oxygen atoms has greater binding energy than adsorption on the titanium connected to five oxygen atoms. In addition, adsorbent titanium which is connected to four oxygen atoms is placed in the center of an octahedral that has lost two adjacent oxygen atoms. Thus, despite relative deepness of this titanium among four adjacent oxygen atoms in the optimized structure, it is provided the sufficient space for water molecules to enclose it and to make strong chemical adsorption.

کلیدواژه ها:

Water ، Strontium Titanat ، Binding Energy ، 1×2 reconstruction