首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们  |  English
引用本文格式: Dong Xiao. Theoretical study on the reaction between NH3 and BeH2 [J]. J. At. Mol. Phys., 2019, 36: 533 (in Chinese) [董肖. NH3与BeH2反应机理的密度泛函理论研究 [J]. 原子与分子物理学报, 2019, 36: 533]
 
NH3与BeH2反应机理的密度泛函理论研究
Theoretical study on the reaction between NH3 and BeH2
摘要点击 204  全文点击 73  投稿时间:2018-07-16  修订日期:2018-08-19
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   密度泛函理论  NH3  过渡态  反应机理
英文关键词   density functional theory  NH3  transition states  reaction mechanism
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 伊犁师范学院 物理科学与技术学院 dx357@126.com 
中文摘要
    金属-N-H体系储氢材料在储放氢反应过程中往往伴随着NH3的释放,且对材料的储放氢性能有重要影响。采用密度泛函理论当中的杂化密度泛函(B3LYP)方法,6-311G(d, p)基组水平上对NH3与BeH2的微观反应机理进行了理论计算分析,对得到的中间体和过渡态进行频率计算和内禀反应坐标(IRC)分析,以判断中间体和过渡态的正确性和相互连接关系。使用QCISD方法在6-311G(d, p)基组水平对各驻点的单点能进行计算,给出能量信息。计算结果表明:BeH2与NH3主要以摩尔比为1:2进行反应,分两步氢取代过程,生成产物Be(NH2)2和2H2。反应所释放的H2中两个H原子分别来源于BeH2和NH3,反应的关键是脱氢,主要在于克服N—H键断裂所需能量。相比较而言从NH3中脱氢比从—NH2中脱氢较易。
英文摘要
    There are often have NH3 during the reaction of hydrogen release by Metal-N-H system hydrogen storage materials, and NH3 have an important influence to the materials. The reaction mechanism between NH3 and BeH2 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 is calculated using the QCISD method at the 6-311G (d, p) level, to get the energy information.The results indicate that the reaction between NH3 and BeH2 are mainly reacted at a molar ratio of 1:2, has two hydrogen substitution reactions, the reaction products are Be(NH2)2 and H2. The two released hydrogen atoms in H2 come from NH3 and BeH2 respectively. The sticking point of the dehydrogenation is overcome to break the bond of N-H. In contrast, dehydrogenation from NH3 is easier to dehydrogenate from -NH2.

您是第 3094603 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计