Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 987, Issue -, Pages 42-56Publisher
ELSEVIER
DOI: 10.1016/j.comptc.2012.02.023
Keywords
Metal organic framework; Theoretical calculation; Force-field parameterization; Mechanical and electronic property; Hydrogen sorption
Categories
Funding
- NSF (IMI, IGERT)
- ONR at Laboratory of Computational Nanomaterials
- Laboratory of Molecular Simulations
- TAMU Supercomputing Center
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Metal organic framework (MOF) materials are gaining lot of interest because of their potential as hydrogen storage materials. Due to their nanosize, understanding hydrogen sorption behavior, structural flexibility, phase behavior, etc. is difficult to study by experimental methods. In this situation, various levels of theoretical calculations have provided us with invaluable insights about these materials. However, applying a general theory may not work for these materials due to their complex chemical environment. Thus, modification to the existing theory, developing new potential, and parameterization of force field has been a focus for theoreticians working in this area. In this review we have summarized these theories and the specific requirements that have been instrumental in studying hydrogen sorption in MOFs and their physicochemical properties and present the current knowledge about these materials. We also provide various physical chemical aspects to achieve high hydrogen sorption capacity in MOF materials. (C) 2012 Elsevier B.V. All rights reserved.
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