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  • 曾军,杜奇石,谢能中,黄日波.用水合物储存氧气的计算化学模拟研究[J].广西科学,2014,21(6):652-655.    [点击复制]
  • ZENG Jun,DU Qi-shi,XIE Neng-zhong,HUANG Ri-bo.Computational Chemistry Modeling of the Oxygen Storage in Clathrate Hydrates[J].Guangxi Sciences,2014,21(6):652-655.   [点击复制]
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用水合物储存氧气的计算化学模拟研究
曾军1,2, 杜奇石1,3, 谢能中1, 黄日波1
0
(1.广西科学院, 非粮生物质酶解国家重点实验室, 国家非粮生物质能源工程技术研究中心, 广西南宁 530007;2.广西锦翰环保公司, 广西南宁 530007;3.美国戈登生命科学研究所, MA 02478, USA)
摘要:
[目的]用水合物在常温常压下能够储存氧气,在清洁能源、军事、航天、环境和生态保护等方面都有重大潜在应用,本文主要探讨水合物储氧的最佳比例和稳定性。[方法]在由20个水分子组成的正十二面体水合物512结构单元中分别放置1~3个氧分子,用量子化学方法优化氧分子簇(O2,2O2,3O2)与水合物512结构单元的作用结构,并计算水合物稳定能。[结果]在边长为2.82Å的水合物512结构单元中放置1个和2个氧分子时得到吸引的稳定能;当储存3个氧分子时水合物单元与氧分子簇间的稳定能转为排斥。[结论]当边长为2.82Å时,在水合物512结构单元中最多可以存储2个氧分子。氧分子从水合物512结构单元中逃逸的势垒高达~200 kJ/mol,远高于氢分子的逃逸势垒~80 kJ/mol。
关键词:  水合物储氧  清洁能源  量子化学  逃逸势垒  储存密度
DOI:
投稿时间:2014-08-19
基金项目:国家自然科学基金项目(31370716和31360207)资助。
Computational Chemistry Modeling of the Oxygen Storage in Clathrate Hydrates
ZENG Jun1,2, DU Qi-shi1,3, XIE Neng-zhong1, HUANG Ri-bo1
(1.State Key Laboratory of Non-food Biomass and Enzyme Technology, National Engineering Research Center for Non-food Biorefinery, Guangxi Academy of Sciences, Nanning, Guangxi 530007, China;2.Guangxi Jinhan Environmental Protection Company, Nanning, Guangxi 530007, China;3.Gordon Life Science Institute, 53 South Cottage Road, Belmont, MA 02478, USA)
Abstract:
[Objective] Storage of oxygen molecules (O2) in clathrate hydrate at ambirent condition has many potential applications, such as clean energy, environment and ecology protection, shuttle, space rocket, submarine and so on.[Methods] The clathrate hydrate of oxygen molecules is studied by using quantum chemical methods Hartree-Fock, B3LYP and MP2.[Results] When 1 or 2 oxygen molecules are included in the 512 hydrate cell with side length 2.82Å, the stable energy is atractive.When 3 oxygen molecules are trapped in the 512 cell, the stable energy turns to repulsive.[Conclusion] When the side length is 2.82Å, at most 2 oxygen molecules can be stored in a 512 hydrate cell.The escaping energy barrier of oxygen molecule is 200 kJ/mol, which is much higher than the escaping energy barrier 74 kJ/mol of hydrogen molecules.
Key words:  oxygen-hydrate clathrate  clean energy  quantum chemistry  escaping barrier  storing density

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