Adsorption of O2 molecule on the transition metals (TM(II) = Sc2+, Ti2+, V2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) porphyrins induced carbon nanocone (TM(II)PCNC)

Abstract

In this work, the adsorption of the O2 molecule on the transition metals (TM(II) = Sc2+, Ti2+, V2+, Cr2+, Mn2+, Fe2+, Co2+, Ni2+, Cu2+ and Zn2+) porphyrins induced carbon nanocone (TM(II)–PCNC) were investigated using density functional theory (DFT) in terms of stabilities, energetic, structural, and electronic properties. It has been found that the O2 molecule is adsorbed on the TM(II)–PCNC with adsorption energies in the range of 0.29 to −98.32 kcal/mol. The interaction between the O2 gas and the Sc-PCNC molecule from the outer site is the strongest. The interaction of the O2 gas over the Ni–PCNC molecule from both outer and inner sites is the weakest. It can be concluded that the suitable interaction energy (Eg) for sensing ability attributed to the Zn–PCNC because an effective and physical interaction between Zn–PCNC and the O2 gas leads to short recovery time. DFT calculations also clarified that the high %ΔEg of Zn–PCNC and hence the high sensitivity to the O2 gas confirm that the Zn–PCNC molecule is a promising candidate for having a good sensing ability to the O2 gas.