Perspectives on environmental applications of hexagonal boron nitride nanomaterials
Hexagonal boron nitride (hBN)-based nanomaterials stand out as promising materials with
many excellent physicochemical, mechanical, and biological properties. The super high …
many excellent physicochemical, mechanical, and biological properties. The super high …
A new flatland buddy as toxic gas scavenger: A first principles study
Recently predicted and grown new single element two dimensional (2D) material
borophene gathered tremendous research interest due to its structural, electronic and other …
borophene gathered tremendous research interest due to its structural, electronic and other …
First-principles study of two-dimensional B-doped carbon nanostructures for toxic phosgene gas detection
V Parey, BM Abraham, NK Gaur… - ACS Applied Nano …, 2022 - ACS Publications
The diverse coordination environment on the surface of carbon-based nanomaterials
contributes significantly to their unique adsorption properties. Here, we perform first …
contributes significantly to their unique adsorption properties. Here, we perform first …
Novel microporous B6N6 covalent organic framework (COF) as an electrochemical sensor for the ultra-selective detection of nitroaniline isomers; a DFT outcome
The density functional theory (DFT) simulations are performed to study the sensitivity and
selectivity of a novel (star shape) boron nitride two-dimensional covalent organic framework …
selectivity of a novel (star shape) boron nitride two-dimensional covalent organic framework …
The Hartree-Fock exchange effect on the CO adsorption by the boron nitride nanocage
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 …
the adsorption properties and electronic sensitivity of the B 12 N 12 nanocluster to CO …
[HTML][HTML] Adsorption of CO gas molecules on zigzag BN/AlN nanoribbons for nano sensor applications
R Yogi, NK Jaiswal - Physics Letters A, 2019 - Elsevier
First-principle calculations have been performed to study the sensing of CO gas in various
considered configurations. The adsorption of CO on zigzag BN nanoribbon (ZBNNR) and …
considered configurations. The adsorption of CO on zigzag BN nanoribbon (ZBNNR) and …
Pure and Stone-Wales Defect Armchair Boron Nitride Graphene Nanoribbons as Anticancer Drug Delivery Vehicles: A Theoretical Investigation
AM Khudhair, A Ben Ahmed - Journal of Cluster Science, 2024 - Springer
This study's methodology employs the pristine Armchair Boron Nitride Nanoribbons
(ABNNR) and Armchair Boron Nitride Nanoribbons Stone–Wales (ABNNR-SW) defects as …
(ABNNR) and Armchair Boron Nitride Nanoribbons Stone–Wales (ABNNR-SW) defects as …
The interaction of phosgene gas with different BN nanocones: DFT studies
We investigated the interaction of a phosgene molecule with four kinds of BN nanocones
with 60°, 120°, 180° and 240° disclination angles using density functional theory …
with 60°, 120°, 180° and 240° disclination angles using density functional theory …
Ultra-low voltage adenine based gas sensor to detect H2 and NH3 at room temperature: First-principles paradigm
The molecular system-level detection of H 2 and NH 3 gas using an electrically doped
Adenine bio-molecular gas sensor has been proposed and investigated using Density …
Adenine bio-molecular gas sensor has been proposed and investigated using Density …
DFT study on the chemical sensing properties of B24N24 nanocage toward formaldehyde
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 …
by pristine BC 2 N, carbon, and BN nanotubes, BC 3 nanosheet and graphene. Herein …