Herringbone nanofiber CVD synthesis and high pressure hydrogen adsorption performance analysis by molecular modelling

被引：6

作者：

Beyaz, S. K. ^{[1
]}

Lamari, F. Darkrim ^{[2
]}

Weinberger, B. P. ^{[2
]}

Gadelle, P. ^{[3
]}

Firlej, L. ^{[4
]}

Bernier, P. ^{[4
]}

机构：

[1] Kocaeli Univ, Fac Arts & Sci, Dept Chem, TR-41380 Umuttepe Yerleskesi, Izmit, Turkey

[2] Univ Paris 13, LIMHP, CNRS, Inst Galilee,UPR1311, F-93430 Villetaneuse, France

[3] ENSEEG, LTPCM, F-38402 St Martin Dheres, France

[4] Univ Montpellier 2, LCVN, UMR 5587, CC 26, F-34095 Montpellier 5, France

来源：

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY | 2009年 / 34卷 / 04期

关键词：

Hydrogen; Storage; Adsorption; Material characterization; Molecular modelling; Nanofiber; Surface modification; MONTE-CARLO SIMULATIONS; ACTIVATED CARBONS; STORAGE; PHYSISORPTION; BEHAVIOR;

D O I：

10.1016/j.ijhydene.2008.11.025

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In order to interpret adsorption results of hydrogen storage by adsorption in graphite nanofiber (GNF) materials at molecular scale and to propose optimized structures of graphitic materials, we have realized both experimental and numerical studies of gas adsorption in GNF. The porous materials have been synthesized by CVD method. The adsorption experiments were performed at 293 K by a volumetric method at high pressure until 40 MPa. We completed the surface reactivity analysis by performing structural characterizations of the samples using different structural techniques and numerical modelling computed in the grand canonical Gibbs ensemble. Within the cell, stacks of plans of graphite are arranged periodically using boundary conditions. The present numerical approach enables to interpret the results based on the solid-gas molecular interactions reactivity analysis. (c) 2008 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.

引用

页码：1965 / 1970

页数：6

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