A DFT investigation on group 8B transition metal-doped silicon carbide nanotubes for hydrogen storage application

Enhanced hydrogen storage performance of graphene nanoflakes doped with Cr atoms: a DFT study

“…Our calculated research is well consistent with the studies of the hydrogen molecules stored on the 8B transition metal-doped silicon carbide nanotubes and graphene quantum dots. 27,49 The E ad and the E ad of the H 2 molecules adsorbed on CrGNF were also calculated according to the eqn (2) and (3), as listed in Table 1. It was found that there was a negative relationship between the calculated E ad (or E ad ) and the number of the H 2 molecules adsorbed on the CrGNF, which agreed with the results of the hydrogen stored on the Y or Ti decorated graphene-based materials.…”

“…Based on all the calculated results above, it could be inferred that the H 2 molecule numbered #4 in mode Cr4H (numbered #4 or #5 in Cr5H) exhibited only weak physical interaction with the CrGNF, which consisted well with the reported results in the previous literatures. 27,49 Therefore, it was reasonable to speculate that there were three H 2 molecules in maximum being chemisorbed and stored stably on the monolayer graphene nanoake doped with one Cr atom, indicating the promising hydrogen storage property of the Cr doped graphene-based nanoake.…”

“…25 Moreover, the Ti-doped and Osdoped graphene nanoakes were also calculated to be the potential material to achieve the high hydrogen storage due to the partially occupied 3d orbitals. 26,27 Reasonably, it could be inferred that the hydrogen storage performance of the graphene-based materials could be successfully and effectively enhanced through doped with transition metal atoms.…”

Insight into anomalous hydrogen adsorption on rare earth metal decorated on 2-dimensional hexagonal boron nitride: a density functional theory study

“…The study of hydrogen interaction with metal atoms has been the core theme for diverse research disciplines, such as nding new materials for hydrogen storage, [1][2][3] hydrogen evolution catalysis, 4,5 corrosion control, [6][7][8] chemical synthesis, 9,10 hydrogen-induced cracking, 11 etc. Hydrogen is a ubiquitous element in the universe and the simplest gas but rarely occurs in its pristine gaseous form at ambient conditions.…”

The Effects of Radial Compression on the Electronic Properties and Hydrogen Adsorption of SiC Nanotubes

“…If this is the case, it would also be possible to engineer E g by radial rather than uniaxial deformation or without the need of an external electric field. In addition, if atoms adsorption is enhanced in compressed SiCNT, this would greatly enhance the hydrogen adsorption properties of SiCNT without the need of doping or defects …”