D-Glucose Adsorption on the TiO₂ Anatase (100) Surface: A Direct Comparison Between Cluster-Based and Periodic Approaches.

ABSTRACT: Titanium dioxide (TiO₂) has been extensively studied as a suitable material for a wide range of fields including catalysis and sensing. For example, TiO₂-based nanoparticles are active in the catalytic conversion of glucose into value-added chemicals, while the good biocompatibility of titania allows for its application in innovative biosensing devices for glucose detection. A key process for efficient and selective biosensors and catalysts is the interaction and binding mode between the analyte and the sensor/catalyst surface. The relevant features regard both the molecular recognition event and its effects on the nanoparticle electronic structure. In this work, we address both these features by combining two first-principles methods based on periodic boundary condit

SUBMITTER: Butera V 

PROVIDER: S-EPMC8438178 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature