The structural analysis of various hydro-graphene species

Yamabe, Tokio; Fujii, M.; Mori, Sotaro; Kinoshita, Hajime; Yata, Shizukuni

doi:10.1016/j.synthmet.2004.03.014

Cited by 12 publications

(6 citation statements)

References 15 publications

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“…This prediction is consistent with the experimental observation that the hydrogen storage in carbon materials increases with a decrease of the pore size to 7 Å or below [9]. A lot of research into the optimal pore size of the carbon nanotubes and carbon slits has been performed using various methods [10][11][12][13][14][15][16][17][18][19][20][21].…”

Section: Introductionsupporting

confidence: 82%

The potential energy curve and Langmuir isotherm of hydrogen adsorption by a truncated carbon sphere

Ishikawa

Yamabe

2015

Appl. Phys. A

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The potential energy curve for the adsorption of a hydrogen molecule by a truncated hollow sphere consisting of carbon atoms was evaluated by using the Lennard-Jones function for the pair interaction between a carbon atom and a hydrogen molecule. The sphere surface was regarded as a continuum with a uniform density identical to that of a graphite layer. The lower limit of the potential was found to be -200 meV when the sphere had a radius of 3.4 Å and no opening. By increasing the radius of the opening to 2.9 Å , the energy barrier for an incoming molecule disappeared and the lower limit increased to -150 meV, which is three times as deep as that observed for a graphite surface. The Langmuir isotherm for the truncated sphere of this size was evaluated based on the eigenvalues of the potential curve. We found that the pressure yielding a half occupancy was \50 bar at a temperature below 250 K. This indicates that a carbon pore with this shape and size can store a hydrogen molecule under mild conditions.

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Section: Introductionsupporting

confidence: 82%

The potential energy curve and Langmuir isotherm of hydrogen adsorption by a truncated carbon sphere

Ishikawa

Yamabe

2015

Appl. Phys. A

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“…This is because we expect peculiar chemistry in finite-size graphenes due to their edge structures, on the analogy of the Li-ion battery where nanometer-size amorphous carbons terminated by H atoms have been utilized for an electrode material. [42][43][44][45][46][47][48][49][50][51][52] In the Li-ion battery, the reversible capacity depends on an average atomic ratio of containing hydrogen to carbon ([H]/[C]) in amorphous carbons. In particular, polycyclic aromatic hydrocarbons (PAH) with an intermediate [H]/[C] value (0.25), called ''hydrographene'' exhibit an extremely higher reversible capacity than those of graphite and highly graphitic materials.…”

Section: Introductionmentioning

confidence: 99%

“…In particular, polycyclic aromatic hydrocarbons (PAH) with an intermediate [H]/[C] value (0.25), called ''hydrographene'' exhibit an extremely higher reversible capacity than those of graphite and highly graphitic materials. 52 The successful application to the Li-ion battery has motivated us to utilize hydrographene species for a support material for the fuel cell. Actually Okumura and Yamabe et al have investigated experimentally the performance of a small size of Pt clusters on hydrographene species as fuel cell catalysts.…”

Section: Introductionmentioning

confidence: 99%

The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal

Yumura

Kimura

Kobayashi

et al. 2009

Phys. Chem. Chem. Phys.

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Density functional theory (DFT) calculations propose that nanometer-sized hydrographene species, graphene-based clusters terminated by H atoms are a promising candidate for a support material for Pt catalysts in fuel cell. The proposal is based on the following three criteria: a small HOMO-LUMO gap of a nanometer-sized hydrographene species with and without a Pt cluster being comparable to zero-gap in infinite-size graphene, strengthening interactions of a Pt cluster with hydrographene species by utilizing its edge, and spontaneous H(2) activation by a Pt cluster on a carbon surface.

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“…1,[30][31][32][33][34][35][36] These materials are increasingly practical due to the invention of novel means of preparation. [37][38][39][40][41][42] In addition, graphene sheets are interesting materials due to their ferromagnetism, [43][44][45][46][47] interaction with hydrogen atoms and hydrogen molecules, [48][49][50][51][52][53][54][55][56][57] as well as their utility for studying fundamental physical phenomena such as the Hall effect and Berry's phase. 58,59 The systems we consider are a benzene molecule and its larger polycyclic conjugated analog, a graphite sheet ͑graphene͒.…”

Section: Introductionmentioning

confidence: 99%

Nonlinear signal mixing in a three-terminal molecular wire

Liu

Speyer

Овчинников

et al. 2007

The Journal of Chemical Physics

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The authors study the electronic response of two simple molecular devices to a bichromatic field, where the device acts as a mixer. Two closely related model systems are considered: one is a benzene molecule and the other is a single grapheme sheet, and in both cases the systems are connected to three polyacetylene chains. The electronic response to the dichromatic alternating electric fields is studied by following the electron density fluctuation along the chain lengths. In both cases the electron transfer follows the field frequency at low electric fields. At higher amplitude, a significant amount of nonlinear mixing resulting in new combinations of the input frequencies is found in the spectrum. The influence of gating on the output frequencies is also shown.

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The structural analysis of various hydro-graphene species

Cited by 12 publications

References 15 publications

The potential energy curve and Langmuir isotherm of hydrogen adsorption by a truncated carbon sphere

The potential energy curve and Langmuir isotherm of hydrogen adsorption by a truncated carbon sphere

The use of nanometer-sized hydrographene species for support material for fuel cell electrode catalysts: a theoretical proposal

Nonlinear signal mixing in a three-terminal molecular wire

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