Environmentally hazardous gas sensing ability of MoS₂-nanotubes: an insight from the electronic structure and transport properties.

ABSTRACT: Herein we have investigated the ability of the (6,6) MoS₂-nanotube (NT) to sense environmentally hazardous electrophilic and nucleophilic gases using density functional theory (DFT). CO, CO₂, H₂O and NH₃ gases were chosen for adsorption on the (6,6) MoS₂-NT and different adsorption parameters such as adsorption energy, projected density of states (PDOS), band structure and structural changes after adsorption were evaluated. Nucleophilic gases NH₃ and H₂O showed a fairly high amount of electron density transfer from gas molecules to the NT while the opposite trend was realized for electrophilic gases CO and CO₂. Among the four gases, H₂O has the highest amount of adsorption energy (-1.74 eV) a

SUBMITTER: Baildya N 

PROVIDER: S-EPMC9417534 | biostudies-literature | 2021 Jul

REPOSITORIES: biostudies-literature