h-BN nanosheets doped with transition metals for environmental remediation; a DFT approach and molecular docking analysis
This study compares the catalytic and antimicrobial potential of BN nanosheets doped with
various transition metals-TMs (Co, Cu, Ni, Zr, and Bi). Evaluation of catalytic activity …
various transition metals-TMs (Co, Cu, Ni, Zr, and Bi). Evaluation of catalytic activity …
Molecular docking and DFT analyses of magnetic cobalt doped MoS2 and BN nanocomposites for catalytic and antimicrobial explorations
Amongst 2D materials beyond graphene, MoS 2 and BN are considered potentially strong
candidates for use in numerous ecological technologies such as treatment of polluted water …
candidates for use in numerous ecological technologies such as treatment of polluted water …
Highly sensitive work function type room temperature gas sensor based on Ti doped hBN monolayer for sensing CO 2, CO, H 2 S, HF and NO. A DFT study
The adsorptions of toxic gas molecules (CO2, CO, H2S, HF and NO) on pristine and Ti atom
doped hexagonal boron nitride (hBN) monolayer are investigated by density functional …
doped hexagonal boron nitride (hBN) monolayer are investigated by density functional …
[HTML][HTML] Atomic-level defect modulation and characterization methods in 2D materials
OF Ngome Okello, DH Yang, YS Chu, S Yang… - APL Materials, 2021 - pubs.aip.org
Two-dimensional (2D) materials are attracting increasing research interest owing to their
distinct tunable physical properties. Moreover, the ubiquitous defects in 2D materials offer an …
distinct tunable physical properties. Moreover, the ubiquitous defects in 2D materials offer an …
Electronic, magnetic, optical and thermoelectric properties of Ca 2 Cr 1− x Ni x OsO 6 double perovskites
With the help of density functional theory calculations, we explored the recently synthesized
double perovskite material Ca2CrOsO6 and found it to be a ferrimagnetic insulator with a …
double perovskite material Ca2CrOsO6 and found it to be a ferrimagnetic insulator with a …
First-principles studies of the adsorption and catalytic properties for gas molecules on h-BN monolayer doped with various transition metal atoms
SY Zhong, SY Wu, XY Yu, GQ Shen, L Yan… - Catalysis Surveys from …, 2022 - Springer
The adsorption properties for some gas molecules (H2, N2, CO, NO and CO2) on pristine
and transition metal-doped h-BN monolayer are investigated by using density functional …
and transition metal-doped h-BN monolayer are investigated by using density functional …
Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X= Si, Ge) compounds
In the present work, we have used the first principles approach combined with semi classical
Boltzmann Transport equations to calculate the structural, mechanical, electronic, and …
Boltzmann Transport equations to calculate the structural, mechanical, electronic, and …