Effective hydrogen storage solutions have been pursued for decades, and materials-based
hydrogen storage is a research frontier of much current interest. Yet, no researched …

Graphene-based materials have generated tremendous interest in a wide range of research
activities. A wide variety of graphene related materials have been synthesised for potential …

Popularization of portable electronics and electric vehicles worldwide stimulates the
development of energy storage devices, such as batteries and supercapacitors, toward …

Searching for reversible hydrogen storage materials operated under ambient conditions is a
big challenge for material scientists and chemists. In this work, using density functional …

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 …

By applying density functional theory (DFT) and ab-initio molecular dynamics (AIMD)
simulations, we predict the ultrahigh hydrogen storage capacity of K and Ca decorated …

It is estimated that all fossil fuels will be depleted by 2060 if we continue to use them at the
present rate. Therefore, there is an unmet need for an alternative source of energy with high …

The catalytic oxidation of CO on Fe-embedded graphene was investigated by means of first-
principles computations. Fe atom can be constrained at a vacancy site of graphene with a …

Hydrogen (H 2) energy has emerged as a principal contender for renewable green energy
applications because of the ultra-high energy density and natural abundance. The …

Borophene, a new kind of two-dimensional materials, were successfully synthesized in
experiment recently with potential applications. In this study, we have investigated the …