First Principles Theoretical Study of the Interaction of Hydrogen with the Ultra-Microporous Materials IRMOF And COF
Abstract
An important problem, that has to be solved before hydrogen shall become a fuel for commercial applications, is the choice of a suitable storage media. It has been proposed that the incorporation of porous materials in a gas tank could lead to an increase of the gas amount stored in the tank with safety. Recently, new families of porous materials, such as Metal-Organic Frameworks (MOF) and Covalent-Organic Frameworks (COF) has been proposed for hydrogen storage application due to their ability to absorb large amounts of hydrogen.
Materials that can be suitable for hydrogen storage should meet some requirements, such as high surface area, high pore volume, chemical and thermal stability and increased energetic interactions with the hydrogen. Many MOF and some COF materials have achieved to capture big amounts of hydrogen in their structures, which has been attributed to the some of the above mentioned properties. The investigation of the interaction of hydrogen with the host materials is a crucial step for the better understanding of the storage properties of those materials and for the further enhance of their storage abilities.- Publication:
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Computational Methods in Science and Engineering: Advances in Computational Science: Lectures presented at the International Conference on Computational Methods in Sciences and Engineering 2008 (ICCMSE 2008)
- Pub Date:
- August 2009
- DOI:
- 10.1063/1.3225325
- Bibcode:
- 2009AIPC.1148..392K
- Keywords:
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- 84.60.-h;
- 82.33.Ln;
- 33.15.Ry;
- 31.15.E-;
- 34.20.Cf;
- Direct energy conversion and storage;
- Reactions in sol gels aerogels porous media;
- Ionization potentials electron affinities molecular core binding energy;
- Density-functional theory;
- Interatomic potentials and forces