In silico investigation of metalophthalocyanine substituted in carbon nanocones (TM-PhCCNC, TM= Sc2+, Cr2+, Fe2+and Zn2+) as a promising sensor for detecting N2O gas involved in Covid-19

Söğütlü, İnci; Arshadi, Sattar; Mahmood, Evan Abdulkareem; Abbasi, Vahideh; Kamalinahad, Saeedeh; Vessally, Esmail

doi:10.1016/j.molstruc.2023.135263

Cited by 7 publications

(1 citation statement)

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“…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.…”

Section: Introductionmentioning

confidence: 99%

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

Wu,

Arshadi,

Pouralimardan

et al. 2023

Front. Chem.

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This study investigated the adsorption of CO2 molecules on transition metal ions (TM) porphyrins induced carbon nanocone (TM-PICNC) (TM = Sc2+, Ti2+, V2+, Cr2+, Fe2+, 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 (Eg) 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 %ΔEg (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.

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