| 1,4,7,10-四氮杂环十二烷:有前途的储氢媒介 |
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| 引用本文： | 朱海燕. 1,4,7,10-四氮杂环十二烷:有前途的储氢媒介[J]. 化学研究, 2011, 22(2): 75-78,83 |
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| 作者姓名： | 朱海燕 |
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| 作者单位： | 渭南师范学院化学化工系,陕西,渭南,714000;西安交通大学,材料科学与工程学院-金属材料强度国家重点实验室,陕西,西安,710049 |
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| 基金项目： | 陕西省教育厅专项基金(2010JK548); 渭南师范学院专项基金(07YKZ004) |
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| 摘 要： | 运用密度泛函理论(DFT)的B3LYP方法对常见的大环胺类化合物1,4,7,10-四氮杂环十二烷(cyclen)进行结构优化;进而分析了其前线分子轨道和自然键轨道布居(NBO),并确定了吸附的活性点.通过在cyclen的活性点周围放置H2,研究了其储氢性能.结果表明,1,4,7,10-四氮杂环十二烷是一种很有前途的储氢...
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| 关 键 词： | 1,4,7,10-四氮杂环十二烷 储氢媒介 活性点 储氢性能 |
1,4,7, 10-Tetraazacyclododecane: a promising candidate medium for hydrogen storage |
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| ZHU Hai-Yan. 1,4,7, 10-Tetraazacyclododecane: a promising candidate medium for hydrogen storage[J]. Chemical Research, 2011, 22(2): 75-78,83 |
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| Authors: | ZHU Hai-Yan |
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| Affiliation: | ZHU Hai-Yan,(1.Department of Chemistry and Chemical Engineering,Weinan Normal College,Weinan 714000,Shaanxi,China;2.School of Materials Science and Engineering-State Key Laboratory for Mechanical Behavior of Materials,Xi′an Jiaotong University,Xi′an 710049,Shaanxi,China) |
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| Abstract: | B3LYP method of density functional theory(DFT) was adopted to optimize the structure of a common macrocyclic amine compound,1,4,7,10-tetraazacyclododecane(cyclen).Based on the optimized result,the frontier molecular orbitals and natural bond orbitals(NBO) of cyclen were analyzed,and its active sites for adsorption were determined.Besides,the hydrogen-storage capacity of cyclen was evaluated by setting H2 around its active sites.Results indicate that 1,4,7,10-tetraazacyclododecane may be a promising candidat... |
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| Keywords: | cyclen hydrogen storage medium active site hydrogen storage capacity |
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