AUTHOR=Wu Guizhou , Arshadi Sattar , Pouralimardan Omid , Abbasi Vahideh , Vessally Esmail TITLE=Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, and Zn2+) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study JOURNAL=Frontiers in Chemistry VOLUME=11 YEAR=2023 URL=https://www.frontiersin.org/journals/chemistry/articles/10.3389/fchem.2023.1305362 DOI=10.3389/fchem.2023.1305362 ISSN=2296-2646 ABSTRACT=

This study investigated the adsorption of CO₂ molecules on transition metal ions (TM) porphyrins induced carbon nanocone (TM-PICNC) (TM = Sc²⁺, Ti²⁺, V²⁺, Cr²⁺, Fe^2+, Co²⁺, Ni²⁺, Cu²⁺, and Zn²⁺) using density functional theory (DFT) to determine the stabilities, energetic, structural, and electronic properties. The results showed that the CO₂ molecule is adsorbed on TM-PICNC with adsorption energies ranging from 0.03 to −12.12 kcal/mol. The weak interactions of CO₂ 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 CO₂ 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 CO₂ gas, making it a promising candidate for having good sensing ability to CO₂ gas in presence of O₂ and H₂O gas.