Ab initio first-principles calculations were carried out to investigate lithium-dispersed two-
dimensional carbon allotropes, viz. graphyne and graphdiyne, for their applications as …

This critical review covers the mechanisms underlying density functional theory (DFT)
simulations and their relevance in evaluating, developing and discovering new materials. It …

First-principles plane wave calculations predict that Li can be adsorbed on graphene
forming a uniform and stable coverage on both sides. A significant part of the electronic …

We report a first-principles study of hydrogen storage media consisting of calcium atoms and
graphene-based nanostructures. We find that Ca atoms prefer to be individually adsorbed …

Using first-principles calculations based on density functional theory, we show that recently
synthesized graphitic carbon nitride (g-C4N3 and g-C3N4) can be functionalized with Li …

With the advent of new synthesis and large-scale production technologies, nanostructured
gas-adsorbent materials (GAM) such as carbon nanocomposites and metal-organic …

Recently, carbon nanomaterials decorated with Ca atoms as attractors of H2 molecules
have been suggested as room temperature hydrogen storage media because of their large …

In this work, we studied the hydrogen adsorption-desorption properties and storage
capacities of Ti functionalized [2, 2, 2] paracyclophane (PCP222) using density functional …

Using first-principles calculations, we perform a search for high-capacity hydrogen storage
media based on individually dispersed calcium atoms on doped or defective carbon …

We present here results from detailed investigation on the adsorption property of H 2 on the
surface of B 12 N 12 (BN) and Ni-decorated B 12 N 12 (Ni-BN) nano-clusters through …