Programme

O.14 -- Oral, VCTP-44

Date: Tuesday, 30 July 2019

Time: 16:50 - 17:10

Adsorption Trend of Volatile Organic Compounds on monolayer MoS2

Dinh Van An

Nanotechnology Program, Vietnam Japan University

Screening tests to detect lung cancer at an early stage is very important for localizing the cancer cells and significantly improving the possibility of the curability of the disease. Human breath contains volatile organic compounds (VOCs) as clinically useful markers which can be detected by electronic sensors. The monolayer material MoS2 is strongly expected to be a promising material for the gas sensors in detecting the VOCs because of its very high sensitivity in adsorption of gases. In this work, the adsorption mechanism of various VOCs on MoS2 by using the Density Functional Theory (DFT) is investigate. Scanning images of the adsorption possibility are shown for the several types of VOCs in breath of lung cancer patients on these materials by using Computational DFT-base Nanoscope to determine the potential energy surfaces, potential adsorption areas and the diffusion path of VOCs. The adsorption energy is calculated with employing five functionals of van der Waals interaction: vdw-revPBE, vdw-optPBE, vdw-optB88, vdw-optB86b and DFT-DF2. The trend of adsorption is evaluated in respect of the chemical functional groups of VOCs.

Presenter: Dinh Van An