Adsorption of hydrogen on boron-doped graphene: A first-principles prediction

Abstract

The doping effects of boron on the atomic adsorption of hydrogen on graphene have been investigated using density functional theory calculations. The hydrogen adsorption energies and electronic structures have been considered for pristine and B-doped graphene with the adsorption of hydrogen on top of carbon or boron atom. It is found that the B-doping forms an electron-deficient structure and decreases the hydrogen adsorption energy dramatically. For the adsorption of hydrogen on top of other sites, similar results have also been found. These results indicate that the hydrogen storage capacity is improved by the doping of B atom.

Ultrasensitive gas detection of large-area boron-doped graphene

“…In particular, density functional theory (DFT) calculations predicted that FETs fabricated with BG could exhibit high ON/ OFF ratios and low subthreshold swings (28). Moreover, B atoms embedded within the graphene lattice can lead to improved hydrogen storage capacity by decreasing the H 2 adsorption energy dramatically (29). Compared with PG, more Li ions could be captured around boron-doping sites in BG because of the formation of an electron-deficient structure.…”

“…However, experimental progress on boron-doped graphene (BG) (22)(23)(24)(25)(26)(27) is still very scarce compared with that on NG. Actually, theoretical work on BG has been extensively carried out to demonstrate the properties of BG and its possible applications, including field-effect transistors (FETs) (28), hydrogen storage (29), and Li-ion batteries (LIBs) (30). In particular, density functional theory (DFT) calculations predicted that FETs fabricated with BG could exhibit high ON/ OFF ratios and low subthreshold swings (28).…”

Thickness-Dependent Reversible Hydrogenation of Graphene Layers

“…18,19 During the short hydrogenation process (1 min), we may attribute the hydrogena- www.acsnano.org tion of graphene to the contribution of the dominant species, H 3 ϩ and hydrogen radicals, and ignore the situation that the energetic proton (H ϩ ) might overcome the energy barrier (3.7 eV) to penetrate the center of the hexagonal carbon. 20 Therefore, it is acceptable to assume that the hydrogenation happens only on the top graphene layer of the graphene sheets and the intensity of the D band is proportional to the hydrogen coverage on the top graphene layer. As shown in Figure 1b, it is obvious that, under the 10 W hydrogen plasma treatment, the D band intensity and hence the hydrogen coverage on 2Ϫ4LG are much higher than that on 1LG.…”

Hydrogen adsorption on pristine, defected, and 3d-block transition metal-doped penta-graphene

“…Therefore, the use of graphene for hydrogen storage has a lot of potential in meeting the high gravimetric and volumetric density standards set by the DOE. Simple graphene-based structures show weak hydrogen molecule (H 2 ) binding energy [16] but techniques such as charging [14], controlled corrugation [17], layering [18,19], cointercalation [20], and metal doping [8,21,22] and decorating [23,24] have shown to improve its H 2 binding energy and storage capacity.…”