Nowadays, it is very important to make suitable materials that are capable of detection of
toxic gas molecules (CO, NO and NH 3) as well as their disposal from the atmosphere to …

Nowadays, the pursuit of finding suitable supports for single atom catalysts (SACs) is rising
in interest. Novel carbon-based nanostructures are most promising due to their unique …

One-dimensional (1D) materials are potential hydrogen storage candidates due to their low
density, large surface area, and high structural stability. Taking into consideration a study …

Fossil fuels, which are extremely harmful to the environment and not renewable,
predominantly serve the majority of the world's energy needs. Currently, hydrogen is …

Abstract Using Density Functional Theory, we have explored the hydrogen storage potential
of a newly synthesised polymeric material, 2dpa (Two-dimensional polyaramid). Pristine …

We have studied the feasibility of activated carbyne as a good hydrogen storage material.
Density functional theory (DFT) simulations through van der Waals interactions have been …

We computationally investigate the hydrogen storage properties of carbyne C 10-ring
structure on either D nh or D (n/2) h symmetry decorated with calcium (Ca) atoms adsorbed …

Abstract In this study, Density Functional Theory (DFT) simulation method was applied to
show that hydrogen-storage properties of Zeolite Templated Carbon (ZTC) can be enhanced …

This work reports DFT calculations for the assessment of metallic decoration of boron
substitution Zeolite Templated Carbon vacancy for hydrogen adsorption. The boron …

In this study, pristine C 12, Al 6 N 6, Al 6 P 6, B 6 N 6 and B 6 P 6 nanoclusters (NCs) were
used as platforms for the adsorption of 5-fluoro-1H-pyrimidine-2, 4-dione (FPD). The binding …