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Adsorption of HCOH and H 2 S molecules on Al 12 P 12 fullerene: a DFT study

Soltani, A. and Ghasemi, A.S. and Javan, M.B. and Ashrafi, F. and Ince, J.C. and Heidari, F. (2019) Adsorption of HCOH and H 2 S molecules on Al 12 P 12 fullerene: a DFT study. Adsorption, 25 (2). pp. 235-245.

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Abstract

In this study, we have investigated the adsorption and dissociation of four small gas molecules including HCOH, H 2 S, NH 3 , and O 2 on Al 12 P 12 fullerene using density functional theory (DFT). The computations have been performed with B3LYP-D and M06-2X levels of theory and have been calculated with the 6-311++G** basis set. The adsorption of HCOH, H 2 S, NH 3 , and O 2 molecules can be attributed to the chemical and physical behavior of these molecules. The computational results show that the dissociation energies of HCOH and H 2 S on the surface of Al 12 P 12 fullerene were found more negative than those of their adsorption. On the contrary, the adsorption energies of O 2 and NH 3 on the surface of Al 12 P 12 fullerene were found to be more negative than those of their dissociation. The results also indicate that the differences between calculated energies at both levels are negligible. The complex bonds between all molecules and Al 12 P 12 fullerene have been formed due to the charge transfer that occurred during these interactions. According to the computations and the plots of total density of state (TDOS), the results indicate that Al 12 P 12 fullerene is slightly sensitive toward HCOH and H 2 S molecules. © 2019, Springer Science+Business Media, LLC, part of Springer Nature.

Item Type: Article
Additional Information: cited By 0
Uncontrolled Keywords: Adsorption; Ammonia; Charge transfer; Computation theory; Density functional theory; Dissociation; Electronic structure; Fullerenes; Molecules, Adsorption energies; Basis sets; Computational results; Dissociation energies; Gas molecules; H2S molecule; Physical behaviors; Total density of state, Aluminum compounds
Subjects: QU بیوشیمی
Divisions: معاونت تحقیقات و فناوری
Depositing User: GOUMS
Date Deposited: 13 Apr 2019 07:10
Last Modified: 13 Apr 2019 07:10
URI: http://eprints.goums.ac.ir/id/eprint/9861

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