Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc(2+), Ti(2+), V(2+), Cr(2+), Fe(2+,) Co(2+), Ni(2+), Cu(2+), and Zn(2+)) as a highly sensitive sensor for CO(2) gas detection in presence O(2) and H(2)O molecules: a computational study

This study investigated the adsorption of CO(2) molecules on transition metal ions (TM) porphyrins induced carbon nanocone (TM-PICNC) (TM = Sc(2+), Ti(2+), V(2+), Cr(2+), Fe(2+,) Co(2+), Ni(2+), Cu(2+), and Zn(2+)) using density functional theory (DFT) to determine the stabilities, energetic, structural, and electronic properties. The results showed that the CO(2) molecule is adsorbed on TM-PICNC with adsorption energies ranging from 0.03 to -12.12 kcal/mol. The weak interactions of CO(2) gas with Cr, Ni, Cu, and Zn-PICNC were observed, while strong adsorption was found on Sc, Ti, and V-PICNC. The Ti, V, and Cr-PCNC structures were shown to have a suitable energy gap (E(g)) for sensing ability because of the effective and physical interaction between these structures and CO(2) gas, leading to a short recovery time. DFT calculations also revealed that V-PCNC had a high %ΔE(g) (about %56.79) and hence high sensitivity to CO(2) gas, making it a promising candidate for having good sensing ability to CO(2) gas in presence of O(2) and H(2)O gas.