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A Density-Functional Theory of CO2 Interaction with a Hafnium-Titanium Nanocluster

  • Theoretical Inorganic Chemistry
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Abstract

In this research, the formation of Hfm-Tin nanocluster in six configurations of Hfm-Tin and physicochemical behavior of CO2 adsorption on Hfm-Tin nanoclusters have been studied. The formation of the Hf-CO2 and Ti-CO2 bonds has been calculated using the DFT method. The effects of CO2 adsorption on structural variations and electronic properties have been studied. The adsorption energy ΔEads, energy gap (Eg), HOMO and LUMO energies, and dipole moments have been calculated at the 6-311++G** basis set, considering the constant bond lengths of the adsorbed CO2 molecules on Hfn-Ti5-n. The geometrical optimization has been performed by the B3PW91 method. The obtained results of adsorption values allow us to suggest that Hf doping on Ti nanocluster can noticeably improve the adsorption properties of all nanocluster models. Therefore, the decrease in global hardness and energy gaps after CO2 adsorption on Hfm-Tin nanoclusters can be attributed to the increase of chemical reactivity and hence leads to the lower stability of systems.

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Authors and Affiliations

  1. Dept. of Chemistry, Payame Noor University, Tehran, P.O.Box 19395-3697, Iran

    Ashraf Sadat Ghasemi & Fereydoun Ashrafi

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  1. Ashraf Sadat Ghasemi
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  2. Fereydoun Ashrafi
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Correspondence to Ashraf Sadat Ghasemi.

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Ghasemi, A.S., Ashrafi, F. A Density-Functional Theory of CO2 Interaction with a Hafnium-Titanium Nanocluster. Russ. J. Inorg. Chem. 64, 88–97 (2019). https://doi.org/10.1134/S0036023619010108

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  • DOI: https://doi.org/10.1134/S0036023619010108

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