The Effect of Water Molecule Adsorption on the Band Gap and Electronic Density of States in V₂O₅ Crystal
Keywords:
V₂O₅; water adsorption; DFT U; D3 dispersion; CI-NEB; band gap; density of states.Abstract
This study explores the effect of molecular and dissociative adsorption of water (H₂O) on the electronic properties of vanadium pentoxide (V₂O₅), focusing on the (001) and (100) surfaces. Spin-polarized density functional theory (DFT) calculations were carried out using the PBE functional with on-site Hubbard (+U) corrections for V–3d states, along with long-range dispersion corrections (D3), within the CP2K framework employing the Gaussian and Plane Waves (GPW) method. The climbing-image nudged elastic band (CI-NEB) technique was employed to characterize reaction pathways and estimate activation barriers between initial and final states.
The results indicate that molecular adsorption is energetically favored on stoichiometric surfaces, whereas oxygen vacancies and low-coordination sites significantly facilitate dissociation and reduce activation barriers. Density of states (DOS/PDOS) analysis shows that the formation of surface –OH groups introduces localized states within the band gap and causes its narrowing. These trends are consistent with previous studies and underline the critical role of surface defects and chemical bonding in tuning the electronic
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