Theoretical Study on Catalytic Capture and Fixation of Carbon Dioxide by Metal–Organic Frameworks (MOFs)

Over the years, the production of carbon dioxide (CO2) has been on the rise owing to industrialization, and globalization. The presence of excess CO2 in the atmosphere has been causing a lot of problems lately; the major one being global warming due to its severe impact on the ozone layer. In the last few decades, the main problem bogging scientists and environmentalists is how to capture and store excessive CO2 and stop it from entering the carbon cycle. Further, since CO2 is made of essential elements like carbon and oxygen, it would be highly economical and environment-friendly, if somehow this could be converted to some other form that could be used as a fuel. The tricky part is to capture CO2 gas and for that, various methods have been employed, adsorption being quite efficient and inexpensive among them. There are many adsorbents in use for capturing CO2, but metal–organic frameworks (MOFs) have piqued the interest of scientists owing to their valuable properties like high surface area, resilience to water and chemicals, economic viability, and environment-friendliness. MOFs have also been used as a catalyst to reduce CO2 into other energy-rich compounds. To understand the mechanism of action of MOF for CO2 adsorption, molecular modeling and simulation techniques have been in use. One major advantage of MOFs is that it has organic ligands connecting metal ions, wherein functionalities of the organic groups can be changed to increase its catalytic and adsorption power. Such a feature of changing metal ions and organic functionalities to develop better MOFs can easily be studied by using computational methods along with experiments. This chapter addresses various computational techniques used to study MOFs which could not only capture CO2 but reduce them to form valuable energy-rich substances.