Year: 2025
Type: article
Abstract: High Resolution Image Download MS PowerPoint Slide 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 TiO 2 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 TiO 2 (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 configurations. Boric acid was found to preferentially adsorb in a bidentate, doubly dissociative configuration on the hydrated surface, consistent with its optimal binding mode on the clean surface. Hydration weakens the adsorption of boronic acids compared to the clean surface, but preserves the same trends in relative binding strength across functional groups─functionalization still enhances binding stability, with fluorophenylboronic acids showing the strongest adsorption. Bader charge analysis reveals that hydration decreases the positive charges on the Ti surface atoms, reducing their Lewis acidity, weakening adsorption, and diminishing the sensitivity of adsorption strength to substitution. This study provides a more realistic benchmark for boronic acid adsorption under ambient conditions and informs the future design of anchoring groups for TiO 2 -based applications.
Source: ACS Omega
Authors: Leah Isseroff Bendavid, Julie Geller
Institution: Vassar College
Language: English
Field: Energy
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,935
Awards: Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services, Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS), ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI), Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT), Equipment: MRI: Track 1 Acquisition of Expansion of the Molecular Education and Research Consortium in Undergraduate Computational Chemistry (MERCURY), Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI
OpenAlex ID: W4416673606