Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO<sub>2</sub>, CO, H<sub>2</sub>S, HF and NO. A DFT study
Basheer Ahmed Kalwar, Wang Fangzong, Amir Mahmood Soomro, Muhammad Rafique Naich, Muhammad Hammad Saeed, Irfan Ahmed
Abstract
The adsorptions of toxic gas molecules (CO 2 , CO, H 2 S, HF and NO) on pristine and Ti atom doped hexagonal boron nitride (hBN) monolayer are investigated by density functional theory. Ti atom doping significantly enhances the adsorption ability.
Topics & Concepts
MonolayerWork functionDopingPhysisorptionAdsorptionMoleculeMaterials scienceDesorptionDensity functional theoryAnalytical Chemistry (journal)Chemical physicsChemistryNanotechnologyPhysical chemistryComputational chemistryOrganic chemistryLayer (electronics)OptoelectronicsGraphene research and applications2D Materials and ApplicationsMolecular Junctions and Nanostructures