Rational Design of Non-enzymatic Glucose Sensors via Mechanism Elucidation

SIN RESUMEN

Achieve a comprehensive, atomistic-level elucidation of the mechanism of electrochemical glucose oxidation on Cu2O nanostructures. This will be accomplished through a synergistic integration of computational chemistry calculations and targeted electrochemical and materials characterization experiments. The goal is to provide a robust, mechanism-guided foundation for the rational design and optimization of high-performance non-enzymatic glucose sensors, paving the way for their translation into practical, clinically relevant applications.

OE1:Computational Mapping of Glucose Oxidation Reaction Pathways on Cu2O Facets: To employ Density Functional Theory (DFT) calculations to map the thermodynamically and kinetically feasible reaction pathways for electrochemical glucose sensing. OE2:Identification of Rate-Determining and Potential-Determining Steps under Varying pH Conditions: To utilize DFT-based kinetic analysis, employing Transition State Theory (TST) and the Climbing Image Nudged Elastic Band (CI-NEB) method. OE3:Elucidating the Atomistic Mechanisms Governing Glucose Selectivity on Cu2O nanostructures: To computationally and experimentally investigate the atomistic-level mechanisms governing glucose selectivity on Cu2O nanostructures. OE4:Experimental Validation of DFT-Predicted Mechanistic Insights: To conduct a series of targeted electrochemical experiments to rigorously validate the mechanistic insights derived from DFT calculations. OE5:Mechanism-Guided Strategy for Rational Sensor Design: To synthesize and integrate the computational and experimental findings to formulate a mechanism-guided strategy for the rational design of glucose sensors based on Cu2O.

Investigacion basica

Disciplinario

CONCURSO ANUAL DE INVESTIGACIÓN

• 14 — Ciencias e ingeniería de los materiales

Ciencias naturales - Química - Electroquímica

PONTIFICIA UNIVERSIDAD CATÓLICA DEL PERÚ