التفاصيل البيبلوغرافية
| العنوان: |
Exploring porphyrins induced carbon nanocone TM-PICNC (TM = Sc[sup 2+], Ti[sup 2+], V[sup 2+], Cr[sup 2+], Fe[sup 2+], Co[sup 2+], Ni[sup 2+], Cu[sup 2+], and Zn[sup 2+]) as a highly sensitive sensor for CO2 gas detection in presence O2 and H2O molecules: a computational study. |
| المؤلفون: |
Guizhou Wu, Arshadi, Sattar, Pouralimardan, Omid, Abbasi, Vahideh, Vessally, Esmail, Karamanis, Panagiotis |
| المصدر: |
Frontiers in Chemistry; 2023, p01-15, 15p |
| مصطلحات موضوعية: |
PORPHYRINS, NANOSTRUCTURED materials, CARBON dioxide adsorption, TRANSITION metal ions, INORGANIC chemistry |
| مستخلص: |
This study investigated the adsorption of CO[sub 2] molecules on transition metal ions (TM) porphyrins induced carbon nanocone (TM-PICNC) (TM = Sc[sup 2+], Ti[sup 2+], V[sup 2+], Cr[sup 2+], Fe[sup 2+], Co[sup 2+], Ni[sup 2+], Cu[sup 2+], and Zn[sup 2+]) 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. [ABSTRACT FROM AUTHOR] |
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