Density functional study of adsorption of molecular hydrogen on graphene layers

Arellano, J. S.; Molina, L. M.; Rubio, Ángel; Alonso, J. A.

doi:10.1063/1.481411

Cited by 279 publications

(168 citation statements)

References 23 publications

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“…Graphene is expected to store hydrogen at a high volumetric density since hydrogen molecules can be adsorbed on both sides of the graphene. However, it is obvious that there are only weak van der Waals interactions between graphene and hydrogen molecules; this has been confirmed by Arellano et al [64], who computed the binding energy to be smaller than 0.1 eV, and similar phenomena were also observed for carbon and BN nanotubes [65]. The introduction of heteroatoms, especially metal atoms, is proposed as a possible way of enhancing the interactions between H 2 and substrates [66][67][68][69][70].…”

Section: Hydrogen Storagesupporting

confidence: 62%

Porous graphene: Properties, preparation, and potential applications

et al. 2012

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Graphene has recently emerged as an important and exciting material. Inspired by its outstanding properties, many researchers have extensively studied graphene-related materials both experimentally and theoretically. Porous graphene is a collection of graphene-related materials with nanopores in the plane. Porous graphene exhibits properties distinct from those of graphene, and it has widespread potential applications in various fields such as gas separation, hydrogen storage, DNA sequencing, and supercapacitors. In this review, we summarize recent progress in studies of the properties, preparation, and potential applications of porous graphene, and show that porous graphene is a promising material with great potential for future development.graphene, porous graphene, electronic structure, gas separation, DNA sequencing Citation:Xu P T, Yang J X, Wang K S, et al. [9] have made the preparation of large-area graphene feasible. The most intriguing aspect of graphene is its extraordinary properties. Graphene, which is constructed by strong sp 2 covalent bonds, is believed to be the strongest material ever measured [10]. Experiments have revealed that graphene exhibits a high ambipolar electric-field effect at room temperature, better conductivity than any other known material [3], and many other novel properties, including room-temperature quantum Hall effects, mass-less Dirac electrons near the K point, and high mobility of carriers (10 6 m s −1 , close to the speed of light) [11][12][13]. All these properties distinguish graphene from ordinary materials, and make graphene an ideal candidate for the manufacture of electronic devices. To develop a full understanding of its nature and realize the full potential of graphene, extensive investigations have proceeded in various directions. For instance, the electronic and magnetic properties of graphene can be modified by hydrogenation [14] and doping [15]. Another research area, porous graphene, has also attracted increasing attention recently. Porous graphene is a collection of graphene-related materials with nanopores in the plane. Depending on the production techniques used, the pore size ranges from atomic precision to nanoscale. As a result of the nanopores in the graphene plane, porous graphene exhibits properties distinct from those of pristine graphene, leading to its potential applications in numerous

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Section: Hydrogen Storagesupporting

confidence: 62%

Porous graphene: Properties, preparation, and potential applications

et al. 2012

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“…Calculations on isolated cages with H 2 molecules give an approximate H 2 -cage wall interaction energy of 20 to 25 meV/H 2 molecule. This compares rather nicely with the physisorption energy of 86 meV 5) for H 2 onto graphene at the center hexagon position because at the center position the overlap occurs with 6 carbon atoms. It is important to note here that the local density approximation 4) has been used and not the generalized gradient approximation which generally fails to give any bonding for this class of systems.…”

Section: )supporting

confidence: 53%

Ab Initio Study of Hydrogen Storage in Hydrogen Hydrate Clathrates

et al. 2004

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Recently, for the first time a hydrate clathrate was discovered with hydrogen. Aside from the great technological promise that is inherent in storing hydrogen at high density at modest pressures, there is great scientific interest as this would constitute the first hydrate clathrate with multiple species per cage. The multiple cage occupancy is controversial, and reproducibility of the experiments has been questioned. Therefore, in this study we try to illucidate the stability of the hydrogen hydrate clathrate, and determine the thermodynamically most favored cage occupancy using highly accurate ab initio computer simulations.

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“…2 shows LDA and GGA results of the H 2 adsorption on a graphite surface. We choose to present the results of the most attractive adsorption configuration [15,9]. The adsorption distance is 2.7Å according to the LDA results and 3.5Å according to the GGA results.…”

Section: Hydrogen Storage In Graphitementioning

confidence: 99%

Hydrogen dynamics in magnesium and graphite

Jacobson

Tegner

Schröder

et al. 2002

Computational Materials Science

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Magnesium, nanotubes, graphitic nanofibers, and graphite represent interesting opportunities for efficient hydrogen storage applications and motivate first-principle investigations of the hydrogen energetics and dynamics that describe such potential technological usage. We present spin-polarized electron-density calculations of adsorption energies and diffusion barriers for both chemisorbed and physisorbed hydrogen atoms to provide a detailed description of the important hydrogen dynamics.

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Density functional study of adsorption of molecular hydrogen on graphene layers

Cited by 279 publications

References 23 publications

Porous graphene: Properties, preparation, and potential applications

Porous graphene: Properties, preparation, and potential applications

Ab Initio Study of Hydrogen Storage in Hydrogen Hydrate Clathrates

Hydrogen dynamics in magnesium and graphite

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