2D transition metal dichalcogenide MoS2 monolayer quantum dots (MoS2-QD) and their
doped boron (B@ MoS2-QD), nitrogen (N@ MoS2-QD), phosphorus (P@ MoS2-QD), and …

Hydrogen cyanide (HCN) is one of the hazardous gas and requires sensitive detection
material. In the present work stable structures, adsorption analysis, charge transfer and …

Despite the recent advances in bottom-up synthesis of different kinds of atomically precise
graphene nanoribbons (GNRs) with very diverse physical properties, the translation of these …

We studied the effect of Hartree-Fock (HF) exchange percentage of a density functional on
the adsorption properties and electronic sensitivity of the B 12 N 12 nanocluster to CO …

Hydrogen Cyanide (HCN) gas is a toxic gas generated by burning of material. In the present
study, the sensing material for this gas is optimized with simulation software. The adsorption …

We have studied the adsorption of toxic gas molecules: carbon monoxide (CO), carbon
dioxide (CO 2) and amonia (NH 3) on penta-graphene nanoribbons (PGNRs) using first …

Graphene nanoribbon (GNR) is a potential sensor material owing to its high surface area,
high aspect ratio, variable band gap, and high density of reactive edges. Herein, for the first …

Theoretical investigation for detection of hydrogen sulfide (H 2 S) gas using
hydrogen/nitrogen-terminated armchair graphene nanoribbon (HAGNR and NAGNR) doped …

We investigated the sensitivity and reactivity of open edge zigzag and armchair graphene
slabs toward CO 2 gas, using density functional theory calculations. Different levels of theory …

It has been previously shown that the toxic formaldehyde gas (H 2 CO) cannot be detected
by pristine BC 2 N, carbon, and BN nanotubes, BC 3 nanosheet and graphene. Herein …