Executive Summary : | The rapid depletion of traditional fossil fuels due to increased consumption leads to environmental pollution and global warming due to the emission of hazardous gases like CO and CO2. The production and storage of eco-friendly and affordable alternative energy resources have been a prime area of research. Hydrogen and methane storage are important due to their sustainable nature, high combustion efficiency, and environmental friendliness. India recently announced the National Hydrogen Energy Mission to promote hydrogen energy. Methane, while producing CO2, is considered a cleaner fossil fuel than coal and petroleum. The major bottleneck in using hydrogen and methane for industrial and vehicular purposes is effectively storing the gases at accessible thermodynamics and affordable budgets, fulfilling US Department of Energy (US-DOE) criteria. Solid-state storage methods have been tested, but many materials, including nanoclusters, metal-organic frameworks (MOFs), and covalent-organic frameworks, do not meet US-DOE criteria due to structural instability and slow kinetics. Researchers have demonstrated that a mixture of H2 and CH4 increases the thermal efficiency of the fuel and the volumetric density of storage systems. Porous aromatic frameworks (PAFs) are among the main candidates for effective gas storage due to their high surface area and physicochemical stability.
Computational investigations are important for gas storage, as synthesizing materials for effective hydrogen and methane storage is challenging due to various physical, chemical, and commercial factors. Computational designing and simulations of novel materials have proven time-saver and economical, and theoretical investigation helps understand the complex mechanisms involved with H2 or CH4 adsorptions on targeted materials. |