A simple model describes the PDF of a non-graphitizing carbon

被引：59

作者：

Smith, MA

Foley, HC

Lobo, RF

机构：

[1] Univ Delaware, Ctr Catalyt Sci & Technol, Dept Chem Engn, Colburn Lab, Newark, DE 19716 USA

[2] Penn State Univ, Dept Chem Engn, Fenske Lab, University Pk, PA 16802 USA

来源：

CARBON | 2004年 / 42卷 / 10期

关键词：

non-graphitizing; carbon; modeling; neutron scattering; microstructure;

D O I：

10.1016/j.carbon.2004.04.009

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：

A model for the structure of a non-graphitizing carbon is built by randomly incorporating between 0.5% and 4% non-hexagonal rings into an extended sp(2) carbon sheet. The sheets are created using Cerius(2) Modeling software, optimized using a DREIDING force-field, and turbostratically layered to create a three-dimensional structure. We show that the calculated pair distribution function (PDF) for models containing approximately 1% non-hexagonal rings is remarkable similar to the experimental PDF obtained from neutron scattering by a non-graphitizing carbon prepared from polyfurfuryl alcohol pyrolyzed at 1200 degreesC. No attempt was made to fit the model to the experimental data, and the model has no adjustable parameters except for the fraction of non-hexagonal rings. (C) 2004 Elsevier Ltd. All rights reserved.

引用

页码：2041 / 2048

页数：8

共 27 条

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