Metal coordinative bonds play a crucial role in the adsorption properties of metal-organic frameworks MOFs used as adsorbents for gas separation applications. MOFs are porous materials composed of metal ions or clusters connected by organic linkers. The unique features of MOFs, such as their high surface area, tunable pore size, and adjustable chemical functionality, make them promising candidates for gas separation and storage applications.The effect of metal coordinative bonds on the adsorption properties of MOFs can be summarized as follows:1. Selectivity: The nature of the metal coordinative bonds can influence the selectivity of MOFs towards specific gas molecules. For example, MOFs with coordinative unsaturated metal sites CUS can selectively adsorb polarizable gases such as CO2, due to the strong interaction between the metal site and the gas molecule.2. Adsorption capacity: The strength of the metal coordinative bonds can affect the adsorption capacity of MOFs. Stronger bonds can lead to higher adsorption capacities, as they provide more stable binding sites for gas molecules.3. Stability: The stability of MOFs under different conditions e.g., temperature, pressure, and humidity is influenced by the strength and nature of the metal coordinative bonds. MOFs with more robust metal coordinative bonds are generally more stable and can maintain their structural integrity under harsh conditions.Computational studies can help in predicting the optimal structures and properties of MOFs for gas separation applications in several ways:1. Structure prediction: Computational methods, such as density functional theory DFT and molecular dynamics simulations, can be used to predict the structures of MOFs and their metal coordinative bonds, providing insights into their stability and potential gas adsorption properties.2. Adsorption properties: Computational studies can help in predicting the adsorption isotherms, selectivity, and diffusion properties of gas molecules in MOFs. This information can be used to identify MOFs with the desired adsorption properties for specific gas separation applications.3. Screening and optimization: High-throughput computational screening can be employed to evaluate a large number of MOF structures and identify the most promising candidates for experimental synthesis and testing. Additionally, computational methods can be used to optimize the structures and properties of MOFs by tuning their metal coordinative bonds and organic linkers.In summary, metal coordinative bonds significantly impact the adsorption properties of MOFs used as adsorbents for gas separation applications. Computational studies can provide valuable insights into the optimal structures and properties of MOFs, guiding the design and synthesis of more efficient materials for gas separation and storage.