Long structures of H2O molecules adsorbed on the V2O5(0 0 1) surface. A DFT + U study including van der Waals interactions

RANEA, VÍCTOR A.

CHEMICAL PHYSICS LETTERS

ELSEVIER SCIENCE BV

Año: 2020 vol. 749

0009-2614

Long structures of H2O molecules adsorbed along the valleys of the V2O5(001) surface have been identified and studied, using density functional theory including van der Waals interactions. Present research reveals that adsorption of H2O structures takes place, both via oxygen atoms bound to vanadium atoms and via hydrogen atoms bound to different surface oxygen atoms. The average interactions are weaker than those obtained for small water clusters in a previous article. Density of states results reveal that the energy gap between the valence and conduction bands is reduced from that one calculated for the clean surface