| Ca~(2+)对煤中含氮活性基团阻化效应研究 |
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| 引用本文： | 王雪峰,王继仁,邓存宝,邓汉忠,高飞.Ca~(2+)对煤中含氮活性基团阻化效应研究[J].中国安全科学学报,2012,22(5):50-55. |
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| 作者姓名： | 王雪峰 王继仁 邓存宝 邓汉忠 高飞 |
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| 作者单位： | 1. 辽宁工程技术大学安全工程技术研究院,辽宁阜新,123000
2. 辽宁工程技术大学材料科学与工程学院,辽宁阜新,123000 |
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| 基金项目： | 国家自然科学基金重点资助项目，国家自然科学基金面上资助项目 |
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| 摘 要： | 为揭示CaCl2抑制煤炭自燃发生的机理,提高阻化效果,采用Gaussian03软件包,对Ca2+与煤中含N活性基团形成的配位体的结构及分子前沿轨道、稳定化能、自然键轨道和净电荷布居、电荷转移进行系统研究。结果表明,Ca2+能够与煤中含N活性基团形成二配体、三配体及四配体配合物,形成四配体的稳定化能与前沿轨道能级能隙差较大,说明四配体配合物最为稳定,而且形成配合物后,煤含N活性结构中的-NH2基团对前沿轨道的贡献大大减少,同时轨道能级大幅增加,增加了煤活性结构的稳定性,提高了煤活性结构的抗氧化性。
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| 关 键 词： | 煤炭自燃 量子化学 密度泛函理论 配合物 阻化剂 |
Research on Ca2+ as an Inhibitor for Nitrogen-containing Active Groups in Coal |
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| WANG Xue-feng
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WANG Ji-ren
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DENG Cun-bao
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DENG Han-zhong
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GAO Fei.Research on Ca2+ as an Inhibitor for Nitrogen-containing Active Groups in Coal[J].China Safety Science Journal,2012,22(5):50-55. |
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| Authors: | WANG Xue-feng WANG Ji-ren DENG Cun-bao DENG Han-zhong GAO Fei |
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| Institution: | 1(1 Safety Science and Engineering College,Liaoning Technical University,Fuxin Liaoning 123000,China 2 Materials Science and Engineering College,Liaoning Technical University,Fuxin Liaoning 123000,China) |
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| Abstract: | For the sake of exploring the mechanism by which CaCl2 inhibits coal spontaneous combustion,the complexes of Ca2+ and the nitrogen-containing active group and their structures,molecule frontal orbits,stabilization energy,natural bond orbits,net charge population and charge transfer were studied using the quantum chemistrg software package Gaussian 03.It was found that two-,three-,and four-ligand complexes can be formed,and the four-ligand complex was the most stable one. |
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| Keywords: | coal spontaneous combustion quantum chemistry density functional theory complexes inhibitor |
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