Programme

P.31 -- Posters, VCTP-50

Date: Tuesday, 5 August 2025

Time: 08:30 - 10:00

First-Principles Study of Hydrogen Cyanide Captured on M2CO2 (M = Sc, Ti, V) MXenes

Tung Thanh Nguyen (1), Phat Tan Nguyen (2), Thong Nguyen-Minh Le (3)

(1) Institute of Engineering Technology, Thu Dau Mot University, Binh Duong Province, Vietnam (2) Department of Mechanical Engineering, Instituto Superior Técnico, University of Lisbon, 1649-004 Lisboa, Portugal (3) Laboratory of Biophysics, Institute for Advanced Study in Technology, Ton Duc Thang University, Ho Chi Minh City, Vietnam

Hydrogen cyanide (HCN) is highly poisonous to the human nervous system, even with a small dose. The detection of HCN has been extensively studied using various types of typical adsorbents, including both metal oxides and functionalized carbonaceous materials. MXenes, a family of two-dimensional materials, propose new media for HCN adsorption and recognition. This work reports the capture and sensing performance of M2C and M2CO2 MXenes (M = Sc, Ti, V) toward HCN studied by first-principles density functional theory calculations (DFT). Insight analysis of the charge density difference, electron localization function, density of state, and band structure allows us to determine the bonding mechanisms and electronic structure changes upon the adsorption of HCN on the studied surfaces. The detection performance is evaluated through the recovery time and sensitivity. HCN molecules are stable at their most favorable adsorption sites at room temperature, revealed by ab initio molecular dynamics simulations (AIMD).

Presenter: Le Nguyen-Minh Thong