Hydrogen adsorption on graphene, hexagonal boron nitride, and graphene-like boron nitride-carbon heterostructures: A comparative theoretical study

Петрушенко, И.К.; Petrushenko, Konstantin B.

doi:10.1016/j.ijhydene.2017.11.088

Cited by 50 publications

(28 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…In fact, it was the discoverers [2] of graphene themselves, who first showed that the novel 2D material could store hydrogen easily at cryogenic temperatures and release it again at higher temperatures [3]. Consequently, the adsorption properties of pristine graphene [4][5][6][7][8][9] were extensively studied previously both experimentally as well as theoretically. In order to tune the material response further, chemical as well as structural modifications to graphene can be introduced.…”

Section: Introductionmentioning

confidence: 99%

“…All our calculations include an impact of long-range dispersion (van-der-Waals) forces as an add-on to standard density functional theory calculations using Tkatchenko-Scheffler (TS) method [24]. As this method is not (yet) widely employed, we started with a benchmark study of the hydrogen adsorption on pristine graphene, whereby we could compare our data with literature data [4], which provides a useful reference for any future studies using TS method.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Gehringer

Dengg

Popov

et al. 2020

View full text Add to dashboard Cite

On a long path of finding appropriate materials to store hydrogen, graphene and carbon nanotubes have drawn a lot of attention as potential storage materials. Their advantages lie at hand since those materials provide a large surface area (which can be used for physisorption), are cheap compared to metal hydrides, are abundant nearly everywhere, and most importantly, can increase safety to existing storage solutions. Therefore, a great variety of theoretical studies were employed to study those materials. After a benchmark study of different van-der-Waals corrections to Generalized Gradient Approximation (GGA), the present Density Functional Theory (DFT) study employs Tkatchenko–Scheffler (TS) correction to study the influence of vacancy and Stone–Wales defects in graphene on the physisorption of the hydrogen molecule. Furthermore, we investigate a large-angle (1,0) grain boundary as well as the adsorption behaviour of Penta-Octa-Penta (POP)-graphene.

show abstract

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Gehringer

Dengg

Popov

et al. 2020

View full text Add to dashboard Cite

show abstract

“…We also show that by varying the deposition conditions very small h-BN/graphene Janus nanodots can be formed with a high yield. Furthermore, the large density of interfaces that can be obtained by this synthesis protocol, provides the ideal material platform for studying the catalytic properties of in-plane heterostructures [16,17,18,56,57], and their defectivity [58].…”

Section: Discussionmentioning

confidence: 99%

Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride

et al. 2019

View full text Add to dashboard Cite

S. (2019). Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride. Nano Research, 12(3), 675-682. https://doi. Close, Bristol BS8 1TS (UK) . A variety of h-BN/graphene nanostructures can be obtained by the controlled decomposition of dimethylamino borane complex on the Pt (111) surface at different temperatures, which encompass B and N doped graphene layers, h-BN/Graphene 2D Janus quantum dots, and h-BN/graphene patchy layers. For the first time we report a quite unique 2D heterostructure where the graphene armchair edges are seamlessly connected to the h-BN zigzag edges. ABSTRACTGraphene-h-BN hybrid nanostructures are grown in one step on the Pt(111) surface by ultra-high vacuum chemical vapor deposition using a single precursor, the dimethylamino borane complex. By varying the deposition conditions, different nanostructures ranging from a fully continuous hybrid monolayer to well-separated Janus nanodots can be obtained. The growth starts with heterogeneous nucleation on morphological defects such as Pt step edges and proceeds by the addition of small clusters formed by the decomposition of the dimethylamino borane complex. Scanning tunneling microscopy measurements indicate that a sharp zigzag in-plane boundary is formed when graphene grows aligned with the Pt substrate and consequently with the h-BN layer as well. When graphene grows rotated by 30°, the graphene armchair edges are seamlessly connected to h-BN zigzag edges. This is confirmed by a thorough density functional theory (DFT) study. Angle Resolved Photoemission Spectroscopy data suggests that both h-BN and graphene present the typical electronic structure of self-standing noninteracting materials

show abstract

“…Surface processes mentioned for • H atoms on carbonaceous structures have been studied by several authors . Šljivančanin et al using DFT calculations and scanning tunneling microscopy (STM) experiments investigated the structures of hydrogen dimmer configurations as well as diffusion barriers on a graphite (001) surface.…”

Section: Introductionmentioning

confidence: 99%

“…Surface processes mentioned for • H atoms on carbonaceous structures have been studied by several authors. [30,35,37,38,[43][44][45][46][47][48][49][50][51][52][53][54][55][56][57][58][59] Šljivan canin et al [37] using DFT calculations and scanning tunneling microscopy (STM) experiments investigated the structures of hydrogen dimmer configurations as well as diffusion barriers on a graphite (001) surface. The structure and stability of small hydrogen clusters adsorbed on graphene containing up to six H atoms were also calculated by the same group.…”

mentioning

confidence: 99%

Calculations of adsorption energies, coadsorptions, and diffusion barriers of H atoms, and the H₂ formation on a nanographene surface (coronene)

Sanchéz

Ruette

2019

Int J of Quantum Chemistry

View full text Add to dashboard Cite

Adsorption and diffusion of ortho, meta, and para cis hydrogen dimers, on central and edge rings of coronene (nanographene), were studied by using the DFT‐D method, considering different multiplicities. Calculated values of adsorption energy, coadsorption energy, diffusion barriers, and reaction barriers for the H2 formation (Langmuir‐Hinshelwood (LH) mechanism) were evaluated for ortho and para locations. The adsorption of an •H atom increases the adsorption energy of another hydrogen (coadsorption). The most stable dimers are those where an •H is adsorbed on hydrogenated‐edge sites. Dimers with multiplicity M = 1, with •H separated by an odd number of bonds, have higher coadsorption energies (higher diffusion barriers) than those where the separation is by an even number. The H2 formation is more feasible on edge‐edge and edge‐center sites; however, on ortho hydrogenated‐edge sites, it is not energetically favored. For M = 3, H2 formation is not observed because desorption of •H occurs.

show abstract

Hydrogen adsorption on graphene, hexagonal boron nitride, and graphene-like boron nitride-carbon heterostructures: A comparative theoretical study

Cited by 50 publications

References 55 publications

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride

Calculations of adsorption energies, coadsorptions, and diffusion barriers of H atoms, and the H₂ formation on a nanographene surface (coronene)

Contact Info

Product

Resources

About

Hydrogen adsorption on graphene, hexagonal boron nitride, and graphene-like boron nitride-carbon heterostructures: A comparative theoretical study

Cited by 50 publications

References 55 publications

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Interactions between a H2 Molecule and Carbon Nanostructures: A DFT Study

Microscopic insight into the single step growth of in-plane heterostructures between graphene and hexagonal boron nitride

Calculations of adsorption energies, coadsorptions, and diffusion barriers of H atoms, and the H2 formation on a nanographene surface (coronene)

Contact Info

Product

Resources

About

Calculations of adsorption energies, coadsorptions, and diffusion barriers of H atoms, and the H₂ formation on a nanographene surface (coronene)