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 …

Effect of transition metal (Cu and Pt) do**/co-do** on hydrogen gas sensing capability of graphene: A DFT study

M Singla, D Sharma, N Jaggi - International Journal of Hydrogen Energy, 2021‏ - Elsevier
Carbon nano-materials are found to demonstrate good hydrogen gas sensing capability and
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

H Abdelsalam, H Elhaes, MA Ibrahim - Chemical Physics Letters, 2018‏ - Elsevier
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 …

[HTML][HTML] Electronic and magnetic properties of graphene quantum dots doped with alkali metals

W Osman, H Abdelsalam, M Ali, NH Teleb… - Journal of Materials …, 2021‏ - Elsevier
The electronic and magnetic properties of armchair-hexagonal (AHEX) and zigzag-
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

H Abdelsalam, NH Teleb, IS Yahia, HY Zahran… - Journal of Physics and …, 2019‏ - Elsevier
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 …

Tuning the electronic properties of graphene–graphitic carbon nitride heterostructures and heterojunctions by using an electric field

A Bafekry, M Neek-Amal - Physical Review B, 2020‏ - APS
Integration of graphene-based two-dimensional materials is essential for nanoelectronics
applications. Using density-functional theory, we systematically investigate the electronic …

Anomalous magnetic and transport properties of laterally connected graphene quantum dots

H Abdelsalam, MM Atta, VA Saroka… - Journal of Materials …, 2022‏ - Springer
We investigate the magnetic, electronic, and transport properties of chemically modified
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

KK Singh - Biosensors and Bioelectronics: X, 2023‏ - Elsevier
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 …

First principles study of edge carboxylated graphene quantum dots

H Abdelsalam, H Elhaes, MA Ibrahim - Physica B: Condensed Matter, 2018‏ - Elsevier
The structure stability and electronic properties of edge carboxylated hexagonal and
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

H Abdelsalam, WO Younis, VA Saroka… - Physical Chemistry …, 2020‏ - pubs.rsc.org
The electronic and adsorption properties of chemically modified square hexagonal boron
nitride quantum dots are investigated using density functional theory calculations. The free …