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 …

Carbon‐supported metal nanocatalysts have received substantial attention for
heterogeneous catalysis in industry. Hunting for suitable and impactful carbon supports that …

The hydrogen adsorption and storage of the lithium-decorated PdS 2 monolayer at nano-
size has been investigated by using extended tight-binding (GFN1-xTB) based on density …

This work reports DFT calculations for the assessment of metallic decoration of boron
substitution Zeolite Templated Carbon vacancy for hydrogen adsorption. The boron …

Abstract A TiO 2@ MWCNTs (multi-wall carbon nanotubes) nanocomposite photoanode is
prepared for photoelectrochemical water splitting in this study. The physical and …

Nitrogen (N) and oxygen (O) co-modified carbon nanotubes (ON single bond CNTs) have
demonstrated potential applications in adsorption and catalysis processes, because the …

This work reports theoretical calculations for hydrogen storage on γ-B-Graphyne structure
using DFT. The pristine γ-Graphyne is a 2D structure, with 2 kinds of hexagonal rings. The …

Novel two-dimensional materials such as graphene and silicene have been heralded as
possibly revolutionary in future nanoelectronics. High mobilities, and in the case of silicene …

The stability, diffusivity and clustering behaviour of defects in uranium diboride (UB 2) was
investigated in light of the potential application as a burnable absorber in nuclear fuel. UB 2 …

We investigate a new design of the defective zigzag (10, 0) carbon nanotube (CNT) as a
hydrogen sulphide (H2S) sensor using density functional theory (DFT). Herein, the defective …