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)

A DFT study on effective detection of ClCN gas by functionalized, decorated, and doped nanocone strategies

“…2,3 CNTs have been demonstrated to be a highly versatile material with a broad range of applications in elds as disparate as electronics, aerospace, transportation, fuel cells, hydrogen storage, textiles, sensors, and many more. [4][5][6][7] Recently, there has been an increased focus on research surrounding carbon nanocones (CNCs) due to their unique electrical and mechanical properties, in addition to those of carbon nanotubes (CNTs). 8 Carbon nanocones are hollow, cone-shaped nanostructures made of graphitic carbon.…”

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

“…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. The aim of this study was to investigate the stabilities and electronic properties of carbon nanocones induced by first-row transition metal ions (TM = Sc 2+ , Ti 2+ , V 2+ , Cr 2+ , Fe 2+, Co 2+ , Ni 2+ , Cu 2+ and Zn 2+ )-porphyrin (TM-PICNC), as well as their interactions with CO 2 on both the interior and exterior surfaces.…”