Abstract
Density functional theory, including the van der Waals interaction, has been used to study the interaction between some small molecules with lone pairs and the V2O5(001) surface. Results reveal that the naked vanadium atom is the most important centre of attraction to the hazardous molecules considered in the present work, regardless of the vdW functional employed. The contour plot of each charge density difference shows an increase of charge density in the lone pair close to the surface. The attractive interaction between each adsorbed molecule and the surface proves to be weak, with a strong role of the vdW interaction.
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