The repercussions of the burning of fossil fuels on the global air quality index need to be
countered with implementable green alternatives such as the hydrogen economy. High …

The current established catalytic processes used in chemical industries use metals, in many
cases precious metals, or metal oxides as catalysts. These are often energy‐consuming and …

Hydrogen-based fuel cells are promising solutions for the efficient and clean delivery of
electricity. Since hydrogen is an energy carrier, a key step for the development of a reliable …

In this work, CuO modified BNNT surface was investigated by DFT calculation. We suppose
that BNNT is a potential gas sensitive material. The modified model is present, and the …

A multiscale theoretical approach was used to investigate hydrogen storage in a novel three-
dimensional carbon nanostructure. This novel nanoporous material has by design tunable …

Using first-principles calculations we show that the adsorption of atomic hydrogen on
graphene opens a substantial gap in the electronic density of states in which lies a spin …

Graphene samples prepared by the exfoliation of graphitic oxide and conversion of
nanodiamond exhibit good hydrogen uptake at 1 atm, 77 K, the uptake going up to 1.7 wt …

A systematic method is presented for determining the ground state of absorbed species on a
substrate based on a cluster expansion of the configurational energy. It is shown that the …

The adsorption of molecular hydrogen on boron nitride nanotubes is studied with the use of
the pseudopotential density functional method. The binding energy and distance of …

Many researchers have carried out experimental research and theoretical analysis on
hydrogen storage in carbon nanotubes (CNTs), but the results are very inconsistent. The …