The support plays an important role for supported metal catalysts by positioning itself as a
macromolecular ligand, which conditions the nature of the active site and contributes …

This work reports the reversible hydrogen storage capacities of Li and Na decorated C 20
fullerene using dispersion corrected density functional theory calculation. The alkali metal …

Advances in the field of hydrogel research have unlocked multiple exceptional features like
porosities, interfacial interactions, dynamics, mechanics, and biological responses, which …

In the present scenario, hydrogen has become a prominent alternative of fossil fuel that
motivated us to develop more advanced nanomaterials to store efficient hydrogen for future …

Two-dimensional porous carbon nanomaterials are proven to be promising hydrogen
storage substrates as they possess high surface area, large number of active sites, low …

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

The development of effective drug delivery vehicles is essential for the targeted
administration and/or controlled release of drugs. Using first-principles calculations, the …

Adsorption of eight numbers of H 2,(H 2) n where n= 1, 2, 4, 6, 8, 12, 18, 24, adsorbed on the
C 24 N 24 nanocage (CNNC) surface was investigated using three different DFT methods …

Hydrogen adsorption was investigated on Ni doped carbon nanocone (Ni-CNC) 180° by
Density Functional Theory (DFT). The WB97XD method was used with the 6-31G (d, p) and …

In this work adsorption of CO 2 on P-doped fullerene is explored through density functional
theory in the presence and absence of an electric field. The calculated adsorption energy …