422 citations · 2.6k across the 38 of their papers we have counts for
5 papers · 2 filters
Single-layer MoS2 as efficient photocatalyst
Yunguo Li, Yan-ling Li, Carlos Moyses Araujo +2
The potential application of the single-layer MoS2 as photocatalyst was revealed in this work based on first-principles calculations. It is found that the pristine single-layer MoS…
Strain-induced stabilization of Al functionalization in graphene oxide nanosheet for enhanced NH3 storage
Yunguo Li, Abir De Sarkar, Biswarup Pathak +1
Strain effects on the stabilization of Al ad-atom on graphene oxide(GO)nanosheet as well as its implications for NH3 storage have been investigated using first-principles calculati…
Polylithiated (OLi2) functionalized graphane as a potential hydrogen storage material
Tanveer Hussain, Tuhina Adit Maark, Abir De Sarkar +1
Hydrogen storage capacity, stability, bonding mechanism and the electronic structure of polylithiated molecules (OLi2) functionalized graphane (CH) has been studied by means of fir…
Strain induced lithium functionalized graphane as a high capacity hydrogen storage material
Tanveer Hussain, Abir De Sarkar, Rajeev Ahuja
Strain effects on the stability, electronic structure, and hydrogen storage capacity of lithium-doped graphane (CHLi) have been investigated by stateof-the art first principle dens…
Hybrid density functional study of electronic and optical properties of phase change memory material:
T. Kaewmaraya, M. Ramzan, 1 H. Löfås +1
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{…