Hydrogen adsorption on graphene sheets doped with group 8B transition metal: A DFT investigation

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.…”

DFT Investigation of the Hydrogen Adsorption on Graphene and Graphene Sheet Doped with Osmium and Tungsten

“…Graphene as one of the most important carbon materials was successfully made and demonstrated to be stable via structuring the carbon atoms by sp 2 -bonding [4] [5]. Moreover, graphene sheets (GSs) attracted extensive interest from the researchers due to their low cost, lighter weight, special nano-surface structures, electrical properties, and wide industrial applications, gas storage as an example [2] [6] [7]. Hydrogen gas was more preferred due to its sustainability and low mass density for that the U.S. Department of Energy (DOE) has set a target value of 9 wt% hydrogen storage by 2015, which is far from today's possibly approaching value 6.5 wt% by 2020 [7] [8].…”

“…However, two main problems are found in the graphene as hydrogen gas storage that blocks the ability to apply it, and they are: 1) the low efficiency of pure graphene in the storage process, and 2) the weakness of the intermolecular interaction that affects the storage. Many studies show that doping a transition metal on the GS would significantly enhance the hydrogen storage binding energies with respect to the pure graphene sheet [1] [6].…”

A First-Principles Study on Hydrogen Sensing Properties of Pristine and Mo-Doped Graphene

“…Lotfi and his coworkers have studied the enhanced adsorption of hydrogen gas on the transition metal-doped graphene [15]. Chanukorn has also reported that the graphene nanosheets doped with the group 8B transition metal could be used as a more reliable and efficient hydrogen sensor than the bare graphene [16]. Motivated by these research studies, we studied the interactions between hydrogen gas and Modoped graphene sheet (MoGs) in this work on the basis of density functional theory calculations.…”