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Computational Study of the Effect of Doping with Ti on NaAlH4 Nanocluster Dehydrogenation

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Abstract

Employing the evolutionary algorithm combined with density functional theory and perturbation theory model, the geometric and electronic structures of pure and titanium-doped Na4Al4H16 clusters are investigated to demonstrate the effect of dopant Ti on the dehydrogenation of the complex hydride NaAlH4 at nanoscale. The result shows the Ti-doped Na4Al4H16 nanoclusters are more stable thermodynamically, while the average dehydrogenation enthalpy and the energy barrier for H2 desorption is decreased. Doping with Ti weakens the Al–H bond and reduces the dehydrogenation temperature, the dehydrogenation performance of the doped nanocluster is promoted.

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Funding

This work is financially supported by the National Natural Science Foundation of China (grant no. 11664034).

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  1. College of Physics and Electronic Engineering, Northwest Normal University, 730070, Lanzhou, China

    Xiaogang Tong

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  1. Xiaogang Tong
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Correspondence to Xiaogang Tong.

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Tong, X. Computational Study of the Effect of Doping with Ti on NaAlH4 Nanocluster Dehydrogenation. Russ. J. Phys. Chem. 95, 1646–1654 (2021). https://doi.org/10.1134/S0036024421080276

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  • DOI: https://doi.org/10.1134/S0036024421080276

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