Hydrogen storage in the manganese containing metal-organic framework MOF-73

被引：13
|
作者：
Ryden, Jens [1 ]
Oberg, Sven [2 ]
Heggie, Malcolm [1 ]
Rayson, Mark [2 ]
Briddon, Patrick [3 ]
机构：
[1] Univ Sussex, Dept Chem, Brighton, E Sussex, England
[2] Lulea Univ Technol, S-97187 Lulea, Sweden
[3] Newcastle Univ, Sch Elect & Elect Engn, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England
来源：
MICROPOROUS AND MESOPOROUS MATERIALS | 2013年 / 165卷
基金：
英国工程与自然科学研究理事会;
关键词：
Metal-organic frameworks; Hydrogen storage; DFT; Aimpro; CRYSTAL-STRUCTURES; MAGNETIC-PROPERTIES; BUILDING UNITS; H-2; BINDING; ADSORPTION; DATABASE; DESIGN;
D O I：
10.1016/j.micromeso.2012.08.024
中图分类号：
O69 [应用化学];
学科分类号：
081704 ;
摘要：
Calculations have been performed to investigate the possibility for hydrogen adsorption in the manganese containing metal-organic framework MOF-73. A supercell of 348 atoms in total were employed and the computer code Aimpro with the LDA functional PW92 was used to relax the different structures in the study. The results clearly show that MOF-73 is a suitable candidate for hydrogen storage since the coordination/binding energy for a hydrogen molecule to the MOF structure falls in the range of a few tens of kJ mol(-1). (C) 2012 Elsevier Inc. All rights reserved.
引用
收藏
页码：205 / 209
页数：5
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