ArticleRSC advances2026
Investigating catechol adsorption to the ZnO (101̄0) surface with and without an oxygen vacancies using the DFT-D2 method.
Article in RSC advances, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Functionalizing surfaces with different molecules can modulate their electronic properties and impart advantageous adsorption properties, which are crucial for various applications. For robust functionalization, chemisorption is required. Therefore, a molecular-level understanding of adsorption phenomena provides insight into the stability of the adsorbed molecule and its structure, crucial for designing catalysts, sensors, and other functional materials. This study employs detailed Density Functional Theory (DFT) calculations to investigate the adsorption behavior of catechol molecules on pristine ZnO and ZnOv (ZnO with oxygen-vacancy) (101̄0) surfaces. Bader charge analysis and electronic structure calculations provide insights into adsorption mechanisms. Both half- and fully protonated catechol configurations were chemically adsorbed on the ZnO surface. The bond length between O of catechol and Zn of the surface obtained in the most stable configuration (
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