Nickel Based Paddle-Wheel Metal-Organic Frameworks Towards Adsorption of O3 and SO2 Molecules: Quantum-Chemical Calculations

In this study, the interaction of O-3 and SO2 molecules on the surface of nickel center open metal site (Ni-OMS) of Ni-paddle-wheel units (Ni-2 (O2CL)(4) [L=-CH3, -C6H5, and -CN)] has been investigated using density functional theory (DFT). We found important impacts of different linked functional groups towards O-3 and SO2 molecules adsorption on Ni-OMS. While adsorption of O-3 on Ni-OMS linked by different groups varies as C6H5 > CH3 > CN, different order (CN > C6H5 > CH3) is found for SO2 adsorption. As a result, charge allocation of Ni atom in Ni-OMS depends on the kind of linked group as well as type of adsorbate. For all systems, the changes in the electronic structure of Ni-OMS upon adsorption of above-mentioned molecules were followed by taking into account the optimized geometry, charge transfer, dipole moment, frontier molecular orbitals, and density of states. Our results confirm possibility of designing selective sensor/adsorbent by change in the kind of linked group within Ni-OMS.