in: Handbook of Energy Materials, Ram Gupta, Editor, Springer Nature, Singapore, pp.1-35, 2022
Because of its high specific energy, renewability, and combustion without CO2 emissions, hydrogen is the fuel candidate of this age to meet the energy demand. Though efficient and cost-effective hydrogen storage strategies are explored increasingly, this issue remains a challenge. Metal-organic frameworks (MOFs), with controllable building units, high porosity, and high surface area, provide an excellent platform for clean energy applications such as hydrogen storage. In this book chapter, after the basic definitions, we addressed the key parameters affecting hydrogen storage in MOFs, such as surface area and porosity, and recent strategies for improving hydrogen storage capacities of MOFs with postsynthetic modifications. Considering the availability of many existing MOFs, it is not practical to experimentally test H2 adsorption capacity of all MOFs. Computer simulations, particularly grand-canonical Monte Carlo (GCMC) simulations, have been widely used to compute H2 storage capacity of MOFs at different operating conditions. Therefore, we also reviewed the current computational studies on H2 storage in MOFs (both GCMC and machine learning based) and addressed the current opportunities and challenges in the field.