Metalloporphyrin reduced C70 fullerenes as adsorbents and detectors of ethenone; A DFT, NBO, and TD-DFT study

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

“…Carbon nanomaterials have garnered significant interest among researchers due to their exceptional properties and remarkably high surface area. Consequently, they have been extensively studied for their diverse applications, including gas adsorption, detection, catalysis, and more ( Llobet, 2013 ; Babu et al, 2017 ; Bashiri et al, 2017 ; Babu et al, 2018 ; Ganazzoli and Raffaini, 2019 ; Gusain et al, 2020 ; Vessally et al, 2021 ; Jouypazadeh et al, 2023 ; Söğütlü et al, 2023 ). Tripkovic et al (2013) synthesized metalloporphyrin-like graphene and utilized it for the electrochemical reduction of CO 2 and CO. Khalif et al (2023) explored the potential of the transition metals (TM(II) = Sc 2+ , Ti 2+ , V 2+ , Cr 2+ , Mn 2+ , Fe 2+, Co 2+ , Ni 2+ , Cu 2+ and Zn 2+ ) porphyrins induced carbon nanocone (TM(II) PICNC) for adsorbing and detecting O 2 gas.…”

“…Carbon nanomaterials have garnered significant interest among researchers due to their exceptional properties and remarkably high surface area. Consequently, they have been extensively studied for their diverse applications, including gas adsorption, detection, catalysis, and more (Llobet, 2013;Babu et al, 2017;Bashiri et al, 2017;Babu et al, 2018;Ganazzoli and Raffaini, 2019;Gusain et al, 2020;Vessally et al, 2021;Jouypazadeh et al, 2023;Söğütlü et al, 2023). Frontiers in Chemistry frontiersin.org…”