Heteroatoms (B, N, and P) doped on nickel-doped graphene for phosgene (COCl2) adsorption: insight from theoretical calculations
Nanomaterials have been used for different applications including sensing environmental
gases. Exposure to hazardous gas in the environment leads to major health issues such as …
gases. Exposure to hazardous gas in the environment leads to major health issues such as …
Density functional theory study of manganese doped armchair graphene nanoribbon for effective carbon dioxide gas sensing
Abstract Armchair Graphene Nanoribbon (AGNR) of width (N= 6) is built using Atomistic
ToolKit/Virtual NanoLab (ATK-VNL). Density Functional Theory (DFT) is used to check the …
ToolKit/Virtual NanoLab (ATK-VNL). Density Functional Theory (DFT) is used to check the …
A new insight into transition metal doped graphene nanoribbon for hydrogen sulfide gas adsorption: First principle investigation
Detection of toxic gases is critical for the protection of human health and preserving nature's
creation. This study uses armchair graphene nanoribbon (AGNR) and modified derivatives …
creation. This study uses armchair graphene nanoribbon (AGNR) and modified derivatives …
Adsorption study of pristine and manganese doped graphene nanoribbon for effective methane gas sensing-A DFT study
The adsorption of methane (CH 4) gas is explored on the graphene nanoribbon (GNR) and
doped GNR surface by first principle investigation. In present work, doping of GNR with …
doped GNR surface by first principle investigation. In present work, doping of GNR with …
A DFT modulated analysis of manganese doped graphene nanoribbons as a potential material for sensing of highly toxic gases CO, PH3 and SbH3
A theoretical Density-functional theory (DFT) study has been carried out to explore the
interaction of highly toxic gases carbon monoxide (CO), phosphine (PH 3) and stibine (SbH …
interaction of highly toxic gases carbon monoxide (CO), phosphine (PH 3) and stibine (SbH …
Influence of defect and doping on the sensitivity and adsorption capacity of Zr2CO2 toward PH3 gas
W Feng, Q Zhou, L Wang, W Ju, Y Yang - Computational Materials Science, 2024 - Elsevier
In this study, the potential application of the Zr 2 CO 2-MXene structures as PH 3 sensors
and adsorbents for industrial or living applications was investigated using the first-principles …
and adsorbents for industrial or living applications was investigated using the first-principles …
Graphene-Based Materials for the Remediation of Hydrogen Sulfide Gas
In the family of carbon allotropes, graphene oxide (GO) has shown tremendous potential in
energy and the environment. Besides being developed for the remediation of water …
energy and the environment. Besides being developed for the remediation of water …