Boronic Acid Adsorption on Hydrated Rutile TiO₂(110): A DFT + U Study.

ABSTRACT: Boronic acids have emerged as promising anchoring groups for dye-sensitized solar cells (DSSCs). While previous computational studies have examined their adsorption on clean, ideal TiO₂ surfaces, real-world conditions often involve hydrated surfaces. In this work, we investigate the adsorption behavior of boric acid and five functionalized boronic acids on the hydrated rutile TiO₂(110) surface, using density functional theory with the DFT + U Hubbard correction and D3 dispersion corrections. To represent the hydrated surface, five distinct models were constructed, each featuring a different geometry of low-coverage dissociative water adsorption. For each hydrated surface, we examined a variety of molecular and dissociative monodentate and bidentate adsorption c

SUBMITTER: Bendavid LI 

PROVIDER: S-EPMC12658694 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature