The study of chemical adsorption of H on ZnO surface

In this report, we have studied the heat of adsorption of H on ZnO surface. All of calculations in theory level were performed by DFT and B3LYP method and LANL2DZ basis set for Zn and 6-31G(d) basis set for Hydrogen atom [1]. Atomic H adsorbs on top of oxygen surface on ZnO surface. Optimization of the energy of adsorbed H on this surface was performed and our results are compared with the available experimental data [2].