Hydrogen storage in metal-organic frameworks

摘要：

　　Understanding of the physisorption of H2 in metal-organic frameworks (MOFs) is critical to improving its performance for hydrogen storage.By using first-principles calculations employing the van der Waals density functional (vdW-DF) method which can properly describe the vdW interaction, we investigate the binding energy of H2 in MOF-5 crystal.The accuracy of this methodology is first examined and good accuracy comparable to the correlated wavefunction methods is found.Calculations for the true crystal structure show that the small fragment models used in previous calculations cannot represent well the property of the crystal.The good accuracy and the ability to deal with the true crystal structure make the vdW-DF method a good candidate for investigating hydrogen storage in MOFs.

关键词： Hydrogen storage Metal-organic framewords (MOFs) vdW-DF method

作者: Yue Huang San-Huang Ke

作者单位: School of Physics Science and Engineering, Tongji University,1239 Siping Road, Shanghai 200092, P.R.of China

会议类型: 国际会议

会议名称: 2013International Conference on Energy Engineering and Environmental Engineering(2013年能源工程与环境工程国际会议)(ICEEEE2013)

会议地点: 杭州

会议语种:英文

页码: 946-949

在线出版日期: 2013-01-18（万方平台首次上网日期，不代表论文的发表时间）