Discussion on oxidation mechanism of graphite based on First Principle calculation

doi:10.3969/j.issn.1001-1935.2022.03.005

Refractories ›› 2022, Vol. 56 ›› Issue (3): 202-205.DOI: 10.3969/j.issn.1001-1935.2022.03.005

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Discussion on oxidation mechanism of graphite based on First Principle calculation

Bi Yubao¹^,³⁾(), Wang Huifang²^,³⁾, Zhang Haijun³⁾()

1)High Temperature Materials Institute,Henan University of Science and Technology,Luoyang 471003,Henan,China

Received:2021-07-14 Online:2022-06-15 Published:2022-06-24
Contact: Zhang Haijun

基于第一性原理计算的石墨氧化机制探讨

毕玉保¹^,³⁾(), 王慧芳²^,³⁾, 张海军³⁾()

1)河南科技大学高温材料研究院河南洛阳 471000
2)山西工程技术学院山西阳泉 045000
3)武汉科技大学省部共建耐火材料与冶金国家重点实验室湖北武汉 430081

通讯作者: 张海军
作者简介:毕玉保:男,1974年生,博士,讲师。E-mail: bi_yubao@163.com
基金资助:
国家自然基金资助项目(51872210);国家自然基金资助项目(52072274);武汉科技大学省部共建耐火材料与冶金国家重点实验室开放课题(G202004);武汉科技大学省部共建耐火材料与冶金国家重点实验室开放课题(G202008);河南科技大学博士科研启动项目(13480004)

Abstract

Abstract:

The oxidation mechanism of graphite was calculated and analyzed based on the First Principle via the CASTEP module of Materials Studio.The results show that:(1)when structural loss happens in the form that layered graphite loses C atoms in the hexagonal or strip direction,the system has the lowest energy and the most stable structure;(2)when the C atoms on the graphite surface react with O atoms,the O atoms are easier to combine with the C atoms in the hexagonal or strip direction;(3)the actual oxidation behavior of graphite well verifies the calculation results.

Key words: graphite, oxidation, First Principle, CASTEP, refractories

摘要：

应用第一性原理,采用Materials Studio计算软件的CASTEP模块,计算分析了石墨的氧化机制。计算结果表明:1)当层状石墨以六边形或条形方式失去C原子,产生结构缺陷时,体系的能量最低,结构最稳定。2)当石墨表面C原子与O原子结合发生氧化反应时,O原子更易与六边形或条形方向的C原子结合。3)石墨的实际氧化行为较好地验证了该计算结果。

关键词: 石墨, 氧化, 第一性原理, CASTEP, 耐火材料

CLC Number:

TQ175.1

Bi Yubao, Wang Huifang, Zhang Haijun. Discussion on oxidation mechanism of graphite based on First Principle calculation[J]. Refractories, 2022, 56(3): 202-205.

毕玉保, 王慧芳, 张海军. 基于第一性原理计算的石墨氧化机制探讨[J]. 耐火材料, 2022, 56(3): 202-205.

Figures/Tables 6

Fig.1 Initial configuration of graphite

Fig.2 Six vacancy configurations before and after optimization

Fig.3 Energy of vacancy configurations after optimization

Fig.4 Six adsorption configurations before and after optimization

Fig.5 Energy of adsorption configurations after optimization

Fig.6 SEM images of graphite oxidized at 973 K for 30 min

References 12

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Discussion on oxidation mechanism of graphite based on First Principle calculation

基于第一性原理计算的石墨氧化机制探讨

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