Insights from theoretical calculations on structure, dynamics, phase behavior and hydrogen sorption in nanoporous metal organic frameworks

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.