A DFT screening of magnetic sensing-based adsorption of NO by M-MOF-74 (M= Mg, Ti, Fe and Zn)

• DOI: 10.1016/j.matchemphys.2019.122105
• Publication Date: 2019-08-30T20:21:54Z
• Authors: Yavar T. Azar; Muhammad Shadman ...; Seyed Mohammad Ka...; Vahid Sokhanvaran; Zohreh Ahadi; Abbas Shahsavani; Philip K. Hopke
• Keywords: Unpaired electron; Orbital hybridisation

Abstract The electromagnetic sensing capabilities of MOF-74 in the presence of NO molecule studied using the PB-DFT method. The calculations suggested that the substitution of metals including coordinatively unsaturated d-orbitals in the cluster part of MOFs could form a chemical bond with NO. Both the binding energy and spin density of atomic orbitals of Ti including a vacant d-orbital significantly varied when meeting unpaired electrons, which could be observed in PDOS of dz2. It can be concluded that finding magnetic properties via certain numerical calculations may be useful for designing Ti-MOF-74-based gas sensors.