BEHAVIOR OF THE H2O MOLECULE ON THE DOPED AND UNDOPED ANATASE TiO2 SURFACE: PSEUDOPOTENTIAL ....

The dissociation of an H2O molecule on the anatase TiO2 surface was studied using a density functional pseudopotential simulation (undoped and W, Cr, V or Mo doped). The desorption of the OH group was investigated, and it was discovered that doping W, Cr, and V atoms into titanium dioxide reduces the OH radical's desorption energy, increasing the effectiveness of photocatalytic processes in water. Molybdenum has no effect on the OH group's desorption properties.

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