DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: a search for highly sensitive molecular sensor
SM Aghaei, MM Monshi, I Torres, SMJ Zeidi… - Applied Surface …, 2018 - Elsevier
The adsorption behaviors of toxic gas molecules (NO, CO, NO 2, and NH 3) on the graphene-
like boron carbide (BC 3) are investigated using first-principle density functional theory. The …
like boron carbide (BC 3) are investigated using first-principle density functional theory. The …
Remarkable improvement in hydrogen storage capacities of two-dimensional carbon nitride (g-C3N4) nanosheets under selected transition metal doping
We have performed DFT simulations to quest for an optimal material for onboard hydrogen
(H 2) storage applications. Using first-principles calculations, we established that the …
(H 2) storage applications. Using first-principles calculations, we established that the …
Selective decoration of nitrogenated holey graphene (C2N) with titanium clusters for enhanced hydrogen storage application
For an envisioned hydrogen (H 2) economy, the design of new multifunctional two-
dimensional (2D) materials have been a subject of intense research for the last several …
dimensional (2D) materials have been a subject of intense research for the last several …
Light metal decorated graphene-like Si2BN monolayers as hydrogen storage media: A DFT investigation
The hydrogen storage properties of an alkali metal (Li, Na, K) or alkaline earth metal (Be,
Mg, Ca) decorated Si 2 BN monolayer were studied based on first-principles calculations …
Mg, Ca) decorated Si 2 BN monolayer were studied based on first-principles calculations …
Exploring two-dimensional M2NS2 (M= Ti, V) MXenes based gas sensors for air pollutants
Albeit a very recent development, Mxenes have offered numerous potential avenues for
researchers from physics, chemistry and materials science. Here in, we have explored S …
researchers from physics, chemistry and materials science. Here in, we have explored S …
Improvement of the hydrogen storage performance of t-graphene-like two-dimensional boron nitride upon selected lithium decoration
In recent years, search for applicable bidimensional (2D) hydrogen storage materials with
high capacity and excellent H2 physisorption properties has attracted considerable attention …
high capacity and excellent H2 physisorption properties has attracted considerable attention …
Hydrogen storage capacity and reversibility of Li-decorated B4CN3 monolayer revealed by first-principles calculations
This work explored the feasibility of Li decoration on the B 4 CN 3 monolayer for hydrogen
(H 2) storage performance using first-principles calculations. The results of density functional …
(H 2) storage performance using first-principles calculations. The results of density functional …
Hydrogen storage characteristics of Li and Na decorated 2D boron phosphide
Solid-state systems serve as a candidate for clean energy applications driven by current
technological demands. In this effort, density functional theory (DFT) has become a valuable …
technological demands. In this effort, density functional theory (DFT) has become a valuable …
Lithium-decorated SiB monolayer for reversible hydrogen storage: High-capacity realization through strain engineering
The feasibility of using a Li-decorated SiB monolayer for hydrogen (H 2) storage was
evaluated via first-principles calculations. The results showed that a single Li atom anchored …
evaluated via first-principles calculations. The results showed that a single Li atom anchored …
Superalkali functionalized two-dimensional haeckelite monolayers: A novel hydrogen storage architecture
Exploring efficient storage mediums is the key challenge to accomplish a sustainable
hydrogen economy. Material-based hydrogen (H 2) storage is safe, economically viable and …
hydrogen economy. Material-based hydrogen (H 2) storage is safe, economically viable and …