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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). 2023

Mohamood Khalif, and Shahla Daneshmehr, and Sattar Arshadi, and İnci Söğütlü, and Evan Abdolkareem Mahmood, and Vahideh Abbasi, and Esmail Vessally
Medical Laboratory Techniques Department, Al-Farahidi University, Baghdad, Iraq.

In this work, the adsorption of the 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) were investigated using density functional theory (DFT) in terms of stabilities, energetic, structural, and electronic properties. It has been found that the O2 molecule is adsorbed on the TM(II)-PCNC with adsorption energies in the range of 0.29 to -98.32 kcal/mol. The interaction between the O2 gas and the Sc-PCNC molecule from the outer site is the strongest. The interaction of the O2 gas over the Ni-PCNC molecule from both outer and inner sites is the weakest. It can be concluded that the suitable interaction energy (Eg) for sensing ability attributed to the Zn-PCNC because an effective and physical interaction between Zn-PCNC and the O2 gas leads to short recovery time. DFT calculations also clarified that the high %ΔEg of Zn-PCNC and hence the high sensitivity to the O2 gas confirm that the Zn-PCNC molecule is a promising candidate for having a good sensing ability to the O2 gas.

UI MeSH Term Description Entries
D011166 Porphyrins A group of compounds containing the porphin structure, four pyrrole rings connected by methine bridges in a cyclic configuration to which a variety of side chains are attached. The nature of the side chain is indicated by a prefix, as uroporphyrin, hematoporphyrin, etc. The porphyrins, in combination with iron, form the heme component in biologically significant compounds such as hemoglobin and myoglobin. Porphyrin
D002244 Carbon A nonmetallic element with atomic symbol C, atomic number 6, and atomic weight [12.0096; 12.0116]. It may occur as several different allotropes including DIAMOND; CHARCOAL; and GRAPHITE; and as SOOT from incompletely burned fuel. Carbon-12,Vitreous Carbon,Carbon 12,Carbon, Vitreous
D000327 Adsorption The adhesion of gases, liquids, or dissolved solids onto a surface. It includes adsorptive phenomena of bacteria and viruses onto surfaces as well. ABSORPTION into the substance may follow but not necessarily. Adsorptions
D014025 Titanium A dark-gray, metallic element of widespread distribution but occurring in small amounts with atomic number, 22, atomic weight, 47.867 and symbol, Ti; specific gravity, 4.5; used for fixation of fractures.
D015032 Zinc A metallic element of atomic number 30 and atomic weight 65.38. It is a necessary trace element in the diet, forming an essential part of many enzymes, and playing an important role in protein synthesis and in cell division. Zinc deficiency is associated with ANEMIA, short stature, HYPOGONADISM, impaired WOUND HEALING, and geophagia. It is known by the symbol Zn.

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