Theoretical investigation of the effect of graphite interlayer spacing on hydrogen absorption

Aga, Roberto S.; Fu, C. L.; Krčmar, Maja; Morris, James R.

doi:10.1103/physrevb.76.165404

Cited by 73 publications

(73 citation statements)

References 28 publications

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“…This corresponds to a number of 3 to 6 lattice planes of crystalline graphite with distances between 0.35 and 0.39 nm. The lattice constants are higher than the literature value of graphite (0.335 nm; Delhaes, 2000), possibly due to adsorbed hydrogen atoms that increase the lattice plane separation (Aga et al, 2007), bending of layers, and other defects. Figure 7c represents a TEM electron diffraction of a (heat treated) Ni-C specimen.…”

Section: Film Morphologymentioning

confidence: 42%

Granular metal–carbon nanocomposites as piezoresistive sensor films – Part 1: Experimental results and morphology

Schultes¹,

Schmid-Engel²,

Schwebke³

et al. 2018

J. Sens. Sens. Syst.

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Abstract.We have produced granular films based on carbon and different transition metals by means of plasma deposition processes. Some of the films possess an increased strain sensitivity compared to metallic films. They respond to strain almost linearly with gauge factors of up to 30 if strained longitudinally, while in the transverse direction about half of the effect is still measured. In addition, the film's thermal coefficient of resistance is adjustable by the metal concentration. The influence of metal concentration was investigated for the elements Ni, Pd, Fe, Pt, W, and Cr, while the elements Co, Au, Ag, Al, Ti, and Cu were studied briefly. Only Ni and Pd have a pronounced strain sensitivity at 55 ± 5 at. % (atomic percent) of metal, among which Ni-C is far more stable. Two phases are identified by transmission electron microscopy and X-ray diffraction: metal-containing nanocolumns densely packed in a surrounding carbon phase. We differentiate three groups of metals, due to their respective affinity to carbon. It turns out that only nickel has the capability to bond and form a stable and closed encapsulation of GLC around each nanoparticle. In this structure, the electron transport is in part accomplished by tunneling processes across the basal planes of the graphitic encapsulation. Hence, we hold these tunneling processes responsible for the increased gauge factors of Ni-C composites. The other elements are unable to form graphitic encapsulations and thus do not exhibit elevated gauge factors.

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Section: Film Morphologymentioning

confidence: 42%

Granular metal–carbon nanocomposites as piezoresistive sensor films – Part 1: Experimental results and morphology

Schultes¹,

Schmid-Engel²,

Schwebke³

et al. 2018

J. Sens. Sens. Syst.

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“…The Goddard group also suggested that when the interlayer distance of alkali metal doped pillared graphite sheets is 6 A, H 2 uptake significantly increases and the maximum H 2 binding free energy between graphite layers is 10 kJ/mol [15,16]. The highest H 2 uptake reportedly occurs at a graphite interlayer space of 6.2e6.4 A [17], and at 5.3e6.0 A for a graphene interlayer [18]. In a previous work, we experimentally proved that hydrogen storage capacity increased by changing the interlayer distance from 1.1 nm of vanadium pentoxide to 7.2 A of polyanilineevanadium pentoxide nanocomposites [19].…”

Section: Introductionmentioning

confidence: 93%

Investigation on the existence of optimum interlayer distance for H2 uptake using pillared-graphene oxide

Kim

Hong

Moon

et al. 2012

International Journal of Hydrogen Energy

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“…90 Some research groups have studied the optimum pore size for graphite using ab initio or DFT calculations, and all of them reached the same conclusion that the H 2 binding energy is maximized up to À13.0 kJ mol À1 with an interlayer distance of 6 Å . [124][125][126][127] (Here the 6 Å is just an interlayer distance of graphite, meaning a value obtained by ignoring van der Waals radii of carbon atoms in graphite. When considering the van der Waals radius, the pore size is close to the kinetic diameter (2.89 Å ) of H 2 since the maximal attraction of an adsorbate would occur at a size the same as the diameter of the adsorbate.)…”

Section: Appropriate Pore Sizementioning

confidence: 99%

Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

2009

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This critical review covers the application of computer simulations, including quantum calculations (ab initio and DFT), grand canonical Monte-Carlo simulations, and molecular dynamics simulations, to the burgeoning area of the hydrogen storage by metal-organic frameworks and covalent-organic frameworks. This review begins with an overview of the theoretical methods obtained from previous studies. Then strategies for the improvement of hydrogen storage in the porous materials are discussed in detail. The strategies include appropriate pore size, impregnation, catenation, open metal sites in metal oxide parts and within organic linker parts, doping of alkali elements onto organic linkers, substitution of metal oxide with lighter metals, functionalized organic linkers, and hydrogen spillover (186 references).

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Theoretical investigation of the effect of graphite interlayer spacing on hydrogen absorption

Cited by 73 publications

References 28 publications

Granular metal–carbon nanocomposites as piezoresistive sensor films – Part 1: Experimental results and morphology

Granular metal–carbon nanocomposites as piezoresistive sensor films – Part 1: Experimental results and morphology

Investigation on the existence of optimum interlayer distance for H2 uptake using pillared-graphene oxide

Recent advances on simulation and theory of hydrogen storage in metal–organic frameworks and covalent organic frameworks

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