Programme

O.47 -- Oral, VCTP-51

Date: Thursday, 6 August 2026

Time: 16:20 - 16:40

DFT Study of Volatile Organic Compound Adsorption on Metal Oxide Thin Films

Le Nguyen Bao Thu (1,2) , Do Ngoc Son (1,2)

(1) Ho Chi Minh City University of Technology (HCMUT); (2) Vietnam National University Ho Chi Minh City

Volatile organic compounds (VOCs) in human breath are gaining significant attention as potential biomarkers for cancer diagnosis. In this study, we employed density functional theory calculations within the Perdew–Burke–Ernzerhof generalized gradient approximation to investigate the adsorption of VOCs on metal oxide thin films. Structural analysis was used to determine the stability and geometry of the adsorption systems, while transport properties and sensing implications were evaluated through electrical conductivity, the Seebeck coefficient, and the temperature dependence of recovery time. The results reveal a weak, instantaneous adsorption of VOCs on the substrate. Acknowledgement. This research was funded by Vietnam National University HoChiMinh City (VNU-HCM) under grant number A2025-20-02.

Presenter: Le Nguyen Bao Thu