The environmental problems of global warming and fossil fuel depletion are increasingly
severe, and the demand for energy conversion and storage is increasing. Ecological issues …

The first principle of calculation is a computational technique based on quantum mechanics
that may precisely determine the ground-state electronic structure and associated …

For ever-growing demand of clean and renewable energy resources, finding a low-cost,
earth abundant, and an efficient electrocatalyst to replace platinum-based catalysts for …

Carbon nano-materials are found to demonstrate good hydrogen gas sensing capability and
researchers are trying their modified derivatives for enhanced sensitivity. Studies have …

In this study, the adsorption performances of graphene before and after modification to H2S
and CH4 molecules were studied using first principles with the density functional theory …

The use of inexpensive, eco-friendly and earth-abundant transition metal-based carbon-
based nanostructured materials for hydrogen evolution reaction (HER), has significantly …

Transition metal doped carbon materials such as carbon nanotubes and fullerenes have
been extensively investigated for hydrogen adsorption and storage applications. However …

With the aid of the state-of-the-art Density Functional Theory simulations, triazine-like
graphitic carbon nitride or gC 3 N 4 (abbreviated as gCN hereafter) nanosheet decorated …

Hydrogen energy is the most promising renewable energy, and electrocatalytic water
splitting to hydrogen production is an efficient and environmentally friendly way. More …

The quantum confinement and size effects make graphene quantum dots (GQDs)
remarkable candidates for sensing applications. Gas molecules can easily be adsorbed on …