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The global rate of anthropogenic CO2 emission is rising, which urges thedevelopment of efficient carbon capture and storage (CCS) technologies. Amongthe various CO2 capture methods, adsorption by the linkers of the Metal-OrganicFrameworks (MOFs) materials has received more interest as excellent CO2adsorbents because of their important role in understanding the interactionmechanism for CO2 adsorption. Here, we investigate the adsorption of CO2molecules at the center and side positions of several MOF-linkers usingmolecular cluster models. The interaction between CO2 and the linkers isapproximated by computing the binding enthalpy ({\Delta}H) through the firstprinciples-based Density Functional Theory with Grimmes dispersion correction(i.e., B3LYP-D3) and second-order Moller Plesset Theory (MP2). The computedvalues of {\Delta}H indicate the weak nature of CO2 adsorption on the pristinelinkers, hence the strategy of lithium decoration is used to see its impact onthe binding strength. Among the various linkers tested, CO2 adsorbing at theside position of the DFBDC-2 linker has strong adsorption with {\Delta}H valueof about -35.32 kJ/mol computed by the B3LYP-D3 method. The EnergyDecomposition Analysis (EDA) study reveals that among all the energy terms, thecontribution of electrostatic and polarization energy terms to the {\Delta}Hvalue are the most dominant one. Furthermore, the results of Frontier MolecularOrbital Analysis (FMO) revealed that all the linkers remained stable even afterLi-decoration. The results of our investigations will direct towards thedevelopment and synthesis of novel adsorbents with enhanced CO2 adsorption.

Designing of Organic Bridging Linkers of Metal-Organic Frameworks for Enhanced Carbon Dioxide Adsorption