This paper explores the merits of a recently proposed 2D material, the B 4 C 3 monolayer,
for hydrogen storage by adsorption. The monolayer is decorated by Li to enhance …

In the current investigation, the hydrogen storage capability of Li-decorated B2N2
nanosheets is evaluated via periodic first-principles studies. The results of the present study …

The demand for susceptible and selective hydrogen gas sensors is growing in fuel cells,
chemical production, and automotive industries. Detecting H 2 gas at the ppm or ppb level is …

This work reports hydrogen storage properties of pristine B 3 CN 4 monolayer using first-
principles calculations. We predict that the pristine B 3 CN 4 monolayer can be a promising …

The expected usage of pristine B4CN3 nanosheets for practical hydrogen storage purpose
is analyzed using periodic DFT computations. The results of this study indicated that the …

In this paper, the electronic structure and optical properties of monolayer TiS 2 (001) surface
have been studied by the first principle method. The results show that the electronic structure …

In this study, the electron density functional theory method is used to obtain maps of the
electron density distribution for a monolayer TiS3. The adsorption of H2 on the surface of a …

В данной работе методом теории функционала электронной плотности были
получены карты распределения электронной плотности для монослойного TiS 3 …