The recent chemical exfoliation of layered MAX phase compounds to novel two-dimensional
transition metal carbides and nitrides, the so-called MXenes, has brought a new opportunity …

The availability of hydrogen storage materials with reliable safety, high capacity, moderate
thermodynamic condition and fast kinetic performance is pressing urgent technological and …

New carbon materials have recently been derived from graphene theoretically and
experimentally, hydrogenated graphene (graphane), fluorinated graphene (fluorographene) …

The hydrogen storage capacity of Boron Nitride nanosheet has been performed by using
density functional theory (DFT). All the structural and electronic properties of a monolayer …

Inspired by the recent successful growth of Ti2C and Ti3C2 monolayers, here, we
investigate the structural, electronic, and mechanical properties of functionalized Ti2C and …

Utilizing ab initio random structure searching, we investigated Li adsorption on MoS2 and
hydrogen molecules on Li-decorated MoS2. In contrast to graphene, Li can be adsorbed on …

In this paper, a new two-dimensional B 6 N 6 monolayer is investigated as a type of
promising material for hydrogen storage. The average binding energy between Lithium and …

In the era of chaotic global warming and climate change, the hunt for alternative energy
sources for fossil fuel has become an intense topic. The most viable clean, green and …

First‐principles electronic structure calculations were carried out on hexagonal boron nitride
(h‐BN) sheets functionalized with small molecules, such as OLi, ONa, and Li2F, to study …

A safe and cost effective material for hydrogen storage is indispensable for developing
hydrogen fuel cell technology to reach its greater heights. The present work deals with …