Qin Yan, Du Qi-Shi, Xie Neng-Zhong, Li Jian-Xiu, Huang Ri-Bo
National Engineering Research Center for Non-Food Biorefinery, State Key Laboratory of Bioenergy Enzyme Technology, Guangxi Academy of Sciences, Nanning, Guangxi 530007, China.
National Engineering Research Center for Non-Food Biorefinery, State Key Laboratory of Bioenergy Enzyme Technology, Guangxi Academy of Sciences, Nanning, Guangxi 530007, China; Gordon Life Science Institute, 53 South Cottage Road, Belmont, MA 02478, USA.
J Mol Graph Model. 2017 May;73:1-7. doi: 10.1016/j.jmgm.2017.01.001. Epub 2017 Feb 1.
An interesting possibility is explored: storing the mixture of oxygen and hydrogen in clathrate hydrate in molar ratio 1:2. The interaction energies between oxygen, hydrogen, and clathrate hydrate are calculated using high level quantum chemical methods. The useful conclusion points from this study are summarized as follows. (1) The interaction energies of oxygen-hydrogen mixed cluster are larger than the energies of pure hydrogen molecular cluster. (2) The affinity of oxygen molecules with water molecules is larger than that of the hydrogen molecules with water molecules. (3) The dimension of O-2H interaction structure is smaller than the dimension of CO-2H interaction structure. (4) The escaping energy of oxygen molecules from the hydrate cell is larger than that of the hydrogen molecules. (5) The high affinity of the oxygen molecules with both the water molecules and the hydrogen molecules may promote the stability of oxygen-hydrogen mixture in the clathrate hydrate. Therefore it is possible to store the mixed (O+2H) cluster in clathrate hydrate.
以1:2的摩尔比将氧气和氢气的混合物储存在笼形水合物中。使用高水平量子化学方法计算氧气、氢气与笼形水合物之间的相互作用能。本研究得出的有用结论总结如下：（1）氧氢混合团簇的相互作用能大于纯氢分子团簇的能量。（2）氧分子与水分子的亲和力大于氢分子与水分子的亲和力。（3）O-2H相互作用结构的尺寸小于CO-2H相互作用结构的尺寸。（4）氧分子从水合物晶胞逸出的能量大于氢分子的逸出能量。（5）氧分子与水分子和氢分子的高亲和力可能会促进笼形水合物中氧氢混合物的稳定性。因此，有可能将混合的（O+2H）团簇储存在笼形水合物中。
