Fischer–Tropsch synthesis (FTS) is an essential approach to convert coal, biomass, and
shale gas into fuels and chemicals, such as lower olefins, gasoline, diesel, and so on. In …

Hydrogen from direct splitting of water molecules using photons is reckoned to be a
sustainable and renewable energy solution for the post fossil-fuel era. Efficient …

The adsorption of 12 different metal adatoms on graphene is studied using first-principles
density-functional theory with the generalized gradient approximation. The adsorption …

SF 6 insulation devices are important components in the power system, wherein the SF 6
acts as the insulating gas protecting the operation state of devices effectively. However, the …

Single-or few-layer phosphorene is a novel two-dimensional direct-bandgap nanomaterial.
Based on first-principles calculations, we present a systematic study on the binding energy …

Recent experiments indicate that proton irradiation triggers ferromagnetism in originally
nonmagnetic graphite samples while He ion bombardment has a much smaller effect. To …

The adsorption and sensing capabilities of CO and NO on pristine and metal-decorated (8,
0) SWCNT were analyzed by DFT. Both gases cause a slight deformation of the nanotube …

In this study, density functional theory calculations were adopted to investigate the
adsorption of toxic gases (NH 3, NO 2, and SO 2) on Au n (n= 1–3) doped MoTe 2 …

Spin-polarized density functional theory has been used to study the properties of vacancies
in a graphene sheet and in single-walled carbon nanotubes (SWNTs). For graphene, we …

We report the tuning of the redox properties of iron and iron oxide nanoparticles by
encapsulation within carbon nanotubes (CNTs) with varying inner diameters. Raman …