The interaction of H2, CO, CO2, H2O and NH3 on ZnO surfaces: an Oniom Study

A theoretical analysis of the TiO2/Sn doped (110) surface properties

“…Theoretical, experimental and technological interest in oxides has grown rapidly due to their physical-chemical properties and important technological applications [1][2][3][4][5]. In particular, compounds such as isostructural TiO 2 and SnO 2 have attracted considerable attention in catalytic processes and gas detection [6][7][8][9][10].…”

Theoretical study on the adsorption behaviors of H2O and NH3 on hydrogen-terminated ZnO nanoclusters and ZnO graphene-like nanosheets

“…The zinc oxide crystal faces have been studied by numerous experimental and theoretical approaches on adsorptions of H 2 O [1][2][3][4], NH 3 [5]. The ZnO materials were founded to be excellent performance in optics, electronics, piezoelectricity [1] and photoelectronics [6].…”

First principles investigation of oxygen adsorptions on hydrogen–terminated ZnO graphene-like nanosheets

“…The crystal faces of zinc oxide (ZnO) have been studied by several experimental and theoretical techniques on adsorptions of H 2 [1][2][3][4][5], CO [6], H 2 O [7][8][9], CO 2 [10], NH 3 [11], NO [12], NO 2 [12,13], SO 2 [13] and N 2 O [14]. ZnO materials have excellent performance in optics, electronics, photoelectronics [1] and piezoelectricity [2].…”