First principles investigations of Cobalt and Manganese doped boron nitride nanosheet for gas sensing application
In the present study, Cobalt (Co) and Manganese (Mn) doped Boron Nitride nanosheet
(BNNS) has been designed for density functional theory calculation. The variation in …
(BNNS) has been designed for density functional theory calculation. The variation in …
Aminopolymer functionalization of boron nitride nanosheets for highly efficient capture of carbon dioxide
Boron nitrides (BNs) are a class of materials with unique properties that exhibit promise for
applications in CO2 capture. However, the surface electron-deficiency of BNs makes their …
applications in CO2 capture. However, the surface electron-deficiency of BNs makes their …
B40 fullerene: an efficient material for CO2 capture, storage and separation
Novel nanomaterials are promising for capture, storage and separation of CO 2. By density
functional calculations, we find that the newly discovered B 40 fullerene is a suitable …
functional calculations, we find that the newly discovered B 40 fullerene is a suitable …
NBO, AIM, HOMO–LUMO and thermodynamic investigation of the nitrate ion adsorption on the surface of pristine, Al and Ga doped BNNTs: A DFT study
M Rezaei-Sameti, P Zarei - Adsorption, 2018 - Springer
A density function theory (DFT) is applied to investigate the interaction and adsorption of
nitrate ion on the exterior and interior surface of the pristine, Al and Ga-doped BNNTs. The …
nitrate ion on the exterior and interior surface of the pristine, Al and Ga-doped BNNTs. The …
Effect of atom vacancies on elastic and electronic properties of transversely isotropic boron nitride nanotubes: a comprehensive computational study
Molecular dynamics (MD) simulations were carried out with a three-body Tersoff potential
force field to predict the transversely isotropic elastic properties of pristine and defected …
force field to predict the transversely isotropic elastic properties of pristine and defected …
Three-Dimensional Functionalized Boron Nitride Nanosheets/ZnO Superstructures for CO2 Capture
Without any extra directing agents or surfactants, three-dimensional (3D) hierarchically cubic
and spherical morphologies of functionalized boron nitride nanosheets (FBNNSs)/ZnO …
and spherical morphologies of functionalized boron nitride nanosheets (FBNNSs)/ZnO …
One-step template-free synthesis of 3D functionalized flower-like boron nitride nanosheets for NH 3 and CO 2 adsorption
3D functionalized flower-like boron nitride nanosheets (FBNNSs) were synthesized by a
novel template-free method involving “cylinder compressing”. Due to the high surface area …
novel template-free method involving “cylinder compressing”. Due to the high surface area …
An investigation of the positive effects of doping an Al atom on the adsorption of CO 2 on BN nanosheets: a DFT study
Nowadays, climate problems caused by greenhouse gases are becoming more and more
serious. Motivated by reducing carbon dioxide emissions from fossil fuel power generation …
serious. Motivated by reducing carbon dioxide emissions from fossil fuel power generation …
Enhancing the piezoelectric properties of boron nitride nanotubes through defect engineering
SI Kundalwal, V Choyal - Physica E: Low-dimensional Systems and …, 2021 - Elsevier
In this work, the piezoelectric coefficients of boron nitride nanotubes (BNNTs) containing
vacancies were predicted using molecular dynamics simulations (MDS) with a Tersoff …
vacancies were predicted using molecular dynamics simulations (MDS) with a Tersoff …
Unveiling the CO2 adsorption capabilities of biphenylene network monolayers through DFT calculations
KAL Lima, LAR Junior - Computational Materials Science, 2024 - Elsevier
Nanomaterial synthesis and characterization advancements have led to the discovery of
new carbon allotropes, such as the biphenylene network (BPN). BPN consists of four-, six …
new carbon allotropes, such as the biphenylene network (BPN). BPN consists of four-, six …