| 功能离子液体[NH2p-bim]BF4吸收CO2的密度泛函研究 |
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| 引用本文： | 陈卓,谢辉,胡长刚.功能离子液体[NH2p-bim]BF4吸收CO2的密度泛函研究[J].化学研究与应用,2007,19(12):1322-1326. |
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| 作者姓名： | 陈卓 谢辉 胡长刚 |
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| 作者单位： | 贵州师范大学理学院,贵州,贵阳,550001 |
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| 基金项目： | 黔科合J字[2007]2022号项目资助，贵州省高层次人才科研条件特助经费项目(TZJF-2006年25号)资助 |
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| 摘 要： | 用密度泛函理论对功能化离子液体NH2p-bim]BF4吸收CO2的作用机制进行了理论研究。在RB3LYP/6-311 G**的计算水平对离子液体NH2p-bim]BF4的结构以及CO2与该离子液体反应可能生成的产物进行了全优化,获得了优化结构的振动频率和热力学数据。计算结果表明,离子液体NH2p-bim]BF4吸收CO2主要是通过离子液体的阳离子NH2p-bim] 自偶解离的NHp-bim]与CO2分子结合生成O2C-NHp-bim],其结合能为238-260 kJ/mol。
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| 关 键 词： | 功能化离子液体(TSIL) CO2 密度泛函理论(DFT) 吸收机制 |
| 文章编号： | 1004-1656(2007)12-1322-05 |
| 修稿时间： | 2007年1月10日 |
DFT investigation on the CO2 capture by the task-specific ionic liquid of [NH2p-bim]BF4 |
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| CHEN Zhuo,XIE Hui,HU Chang-gang.DFT investigation on the CO2 capture by the task-specific ionic liquid of [NH2p-bim]BF4[J].Chemical Research and Application,2007,19(12):1322-1326. |
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| Authors: | CHEN Zhuo XIE Hui HU Chang-gang |
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| Abstract: | The mechanism of the CO2 capture by the new "task-specific" ionic liquid(TSIL) of NH2p-bim]BF4 was explored by means of density functional theory(DFT).The geometries for all the stationary points on the potential energy surfaces were optimized fully at the RB3LYP/6-311 G** level.The vibrational frequencies,zero-point energies(ZPE) and thermodynamics data were obtained.The calculation results suggested that the CO2 sequestration mechanism was CO2 combination with NHp-bim] which was reduced in the NH2p-bim] autoprotolysis.The O2C-NHp-bim] combinational energy is 238-260 kJ/mol.This conclusion of CO2 capture by the TSIL via its fixation as an ammonium carbamate was in agreement with previous experiments. |
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| Keywords: | "task-specific" ionic liquid(TSIL) CO2 density functional theory(DFT) sequestration mechanism |
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