Density functional theory study of the reaction between VO- and water

The interactions of vanadium monoxide anion (VO-) with water were investigated by density functional calculation. The theoretical calculations confirmed that HOV(OH)(-) was generated when VO- reacts with one water molecule by overcoming the energy barrier of 7.69 kcal/mol, and HV(OH)(3)(-) was generated when the second water molecule is involved. Introducing more water molecules, the structures of stoichiometric VO(H2O)n(-) (n = 3-7) are characterized by attaching water molecules successively to the HV(OH)(3)(-) existing as a core unit. Molecular orbitals analysis suggests that the highest occupied orbitals are most found on the V, with a small fraction on the H/OH connected to V.