Programme

P.105 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Influence of local deformation on the adsorption of toxic gases on MoS2 monolayer: a first-principles investigation

Vuong Khiet An a, Duong Trong Nhan b , Nguyen Duy Khanh b, Dang Minh Triet c

a College of natural sciences, Can Tho University, Can Tho University, 3/2 Street, Ninh Kieu, Can Tho, Vietnam. E-mail: anM0824001@gstudent.ctu.edu.vn b Institute for Computational Science and Artifcial Intelligene, Van Lang University c Department of Physics Education, Can Tho University, 3/2 Street, Ninh Kieu, Can Tho, Vietnam.

This work explores the adsorption characteristics of gas molecules (CO, CO2, NH3) on monolayer MoS2, with particular attention to the impact of local structural deformation using density functional theory. Initial calculations reveal distinct preferential adsorption sites (top, bridge, and hollow) on pristine MoS2. Following structural optimization, the number and nature of stable adsorption sites significantly evolve, influenced by induced local surface deformation. Electronic structure analyses indicate that deformation not only alters site-specific adsorption energies but also enhances the molecule-substrate interaction, potentially improving gas-sensing capabilities of the MoS2 monolayer. The anticipated results suggest that controlled local deformation could serve as an effective strategy to tailor the sensitivity and selectivity of MoS2-based sensors for detecting CO, CO2, and NH3, providing insights for the practical application of two-dimensional materials in environmental sensing technologies.

Presenter: Vương Khiết An