Density functional theory study of structural stability for gas hydrate

作     者：Ping Guo Yi-Long Qiu Long-Long Li Qiang Luo Jian-Fei Zhao Yi-Kun Pan 郭平;邱奕龙;李龙龙;罗强;赵建飞;潘意坤

作者机构：State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Southwest Petroleum University Chengdu 610500 China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2018年第27卷第4期

页      面：272-275页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0702[理学-物理学] 

基　　金：Project supported by the National Key Research and Development Program of China(Grant No.2016YFC0304008) 

主　　题：first principles gas hydrate binding energy stability 

摘      要：Using the first-principles method based on the density functional theory（DFT）,the structures and electronic properties of different gas hydrates（CO2,CO,CH4,and H2） are investigated within the generalized gradient *** structural stability of methane hydrate is studied in this *** results show that the carbon dioxide hydrate is more stable than the other three gas hydrates and its binding energy is-2.36 e V,and that the hydrogen hydrate is less stable and the binding energy is-0.36 e *** cages experience repulsion from inner gas molecules,which makes the hydrate structure more *** the electronic properties of two kinds of water cages,the energy region of the hydrate with methane is low and the peak is close to the left,indicating that the existence of methane increases the stability of the hydrate *** the methane molecule in water cages and a single methane molecule,the energy of electron distribution area of the former is low,showing that the filling of methane enhances the stability of hydrate structure.