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引用本文格式: Dong Xiao. Density functional theory study on the reaction between (LiH)n(n=1~5) clusters and NH3 [J]. J. At. Mol. Phys., 2021, 38: 012005 (in Chinese) [董肖. (LiH)n(n=1~5)团簇与NH3反应的密度泛函理论研究 [J]. 原子与分子物理学报, 2021, 38: 012005]
 
(LiH)n(n=1~5)团簇与NH3反应的密度泛函理论研究
Density functional theory study on the reaction between (LiH)n(n=1~5) clusters and NH3
摘要点击 98  全文点击 24  投稿时间:2019-12-10  修订日期:2020-01-06
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DOI编号   
中文关键词   密度泛函理论  (LiH)n(n=1~5)团簇  过渡态
英文关键词   density functional theory  (LiH)n(n=1~5) clusters  transition states
基金项目   新疆维吾尔自治区高校科研计划项目(XJEDU2017S050)
作者单位E-mail
董肖 伊犁师范大学 物理科学与技术学院新疆凝聚态相变与微结构实验室 dx357@126.com 
中文摘要
    采用密度泛函理论中杂化密度泛函B3LYP/6-311G(d, p)方法,对(LiH)n(n=1~5)团簇结构进行计算,得到最稳定构型,并计算分析其与NH3的反应机理。对各反应的中间体和过渡态进行频率分析和内禀反应坐标(IRC)计算,以验证反应的正确性。用QCISD/6-311G(d, p) 方法计算各驻点的单点能,得到能量信息。结果表明:各反应所释放H2中的两个氢原子分别来源于NH3和LiH团簇。弱化N-H键的作用有利于反应能垒的降低,是反应脱氢的关键。LiH团簇尺寸变化对反应能垒没有太大影响。
英文摘要
    Geometrical structures of (LiH)n(n=1~5) clusters and the reaction mechanism with NH3 has been investigated by a B3LYP method of density functional theory at the 6-311G(d, p) level. Vibration analysis and intrinsic reaction coordinates (IRC) calculation at the same level have been applied to validate the connection of the stationary points. The single point energy of each station point is calculated using the QCISD method at the 6-311G (d, p) level, to get the energy information.The results indicate that the two released hydrogen atoms in H2 come from NH3 and LiH clusters respectively of the reactions. The sticking point of the dehydrogenation is overcome to break the bond of N-H, weakening the N-H bond is beneficial to the reaction. The size change of LiH cluster does not have much influence on the reaction energy barrier.

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