1,4,7,10-四氮杂环十二烷:有前途的储氢媒介  

1,4,7,10-Tetraazacyclododecane:a promising candidate medium for hydrogen storage

作　　者：朱海燕[1,2] 

机构地区：[1]渭南师范学院化学化工系,陕西渭南714000 [2]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

出　　处：《化学研究》2011年第2期75-78,83,共5页Chemical Research

基　　金：陕西省教育厅专项基金(2010JK548);渭南师范学院专项基金(07YKZ004)

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媒介.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 candidate medium for hydrogen storage.

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 

分 类 号：O741[理学—晶体学]