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Theoretical investigations of hydrogen gas sensing and storage capacity of graphene-based materials: A review
M Singla, N Jaggi - Sensors and Actuators A: Physical, 2021 - Elsevier
Excessive usage of fossil fuel energy in recent years has prompted the development of an
alternative fuel with potential to meet energy requirements. Hydrogen has emerged as one …
alternative fuel with potential to meet energy requirements. Hydrogen has emerged as one …
Effect of transition metal (Cu and Pt) do**/co-do** on hydrogen gas sensing capability of graphene: A DFT study
Carbon nano-materials are found to demonstrate good hydrogen gas sensing capability and
researchers are trying their modified derivatives for enhanced sensitivity. Studies have …
researchers are trying their modified derivatives for enhanced sensitivity. Studies have …
Tuning electronic properties in graphene quantum dots by chemical functionalization: Density functional theory calculations
The energy gap and dipole moment of chemically functionalized graphene quantum dots
are investigated by density functional theory. The energy gap can be tuned through edge …
are investigated by density functional theory. The energy gap can be tuned through edge …
[HTML][HTML] Electronic and magnetic properties of graphene quantum dots doped with alkali metals
The electronic and magnetic properties of armchair-hexagonal (AHEX) and zigzag-
triangular (ZTRI) graphene quantum dots doped with alkali metals are investigated using …
triangular (ZTRI) graphene quantum dots doped with alkali metals are investigated using …
First principles study of the adsorption of hydrated heavy metals on graphene quantum dots
The adsorption of hydrated heavy metals on graphene quantum dots is investigated using
the density functional theory. The considered heavy metals are Cd and Pb that are hexa …
the density functional theory. The considered heavy metals are Cd and Pb that are hexa …
Tuning the electronic properties of graphene–graphitic carbon nitride heterostructures and heterojunctions by using an electric field
Integration of graphene-based two-dimensional materials is essential for nanoelectronics
applications. Using density-functional theory, we systematically investigate the electronic …
applications. Using density-functional theory, we systematically investigate the electronic …
Anomalous magnetic and transport properties of laterally connected graphene quantum dots
We investigate the magnetic, electronic, and transport properties of chemically modified
Clar's goblets and laterally connected graphene quantum dots (GQDs) using density …
Clar's goblets and laterally connected graphene quantum dots (GQDs) using density …
[HTML][HTML] A DFT studies on absorbing and sensing possibilities of glucose on graphene surface doped with Ag, Au, Cu, Ni & Pt atoms
The adsorption of glucose is theoretically examined using the Density Functional Theory
method (DFT) over pure graphene and graphene surface doped with transition metal atoms …
method (DFT) over pure graphene and graphene surface doped with transition metal atoms …
First principles study of edge carboxylated graphene quantum dots
The structure stability and electronic properties of edge carboxylated hexagonal and
triangular graphene quantum dots are investigated using density functional theory. The …
triangular graphene quantum dots are investigated using density functional theory. The …
Interaction of hydrated metals with chemically modified hexagonal boron nitride quantum dots: wastewater treatment and water splitting
The electronic and adsorption properties of chemically modified square hexagonal boron
nitride quantum dots are investigated using density functional theory calculations. The free …
nitride quantum dots are investigated using density functional theory calculations. The free …