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Theoretical investigation of high coverage water adsorption on Co and Ni doped γ-Al2O3 surface

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Abstract

The study on the interaction of water with catalyst surface is significant for the design of efficient catalysts for the reactions with water as reactant. Herein, the DFT-D3 method was employed to explore the adsorption state and mechanism between catalyst surface and high coverage water. The results showed that single H2O molecule was more favorable dissociative adsorbed on the Co and Ni-promoted γ-Al2O3 (110) with adsorption energies of −193 and −259 kJ/mol. For the one O defective surface, the dissociated OH of H2O molecule filled into the O vacancy. The interaction mechanism between H2O molecule with the surface was the lone pair electron of adsorbed H2O overlap with the surface Lewis acid metal 3d orbit. The dissociation mechanism for single H2O molecule was dissociated H migrated to the surface metal sites located between Ow and Os. The surface phase diagram showed that Co and Ni-promoted γ-Al2O3 (110) exhibit five stable adsorption structures.

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Acknowledgements

This work was supported by the Key Laboratory of High-efficiency Utilization of Coal and Green Chemical Engineering (Grant No. 2022-K19), National Natural Science Foundation of China (Grant Nos. 21875096, 21868016, 22005296 and 21763018), the Foundation of State and the Key Laboratory for Environment and Energy Catalysis of Jiangxi Province (Grant No. 20181BCD40004).

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Authors and Affiliations

  1. Key Laboratory of Jiangxi Province for Environment and Energy Catalysis, Institute of Applied Chemistry, School of Chemistry and Chemical Engineering, Nanchang University, Nanchang, 330031, People’s Republic of China

    Huaxi Li, Runping Ye, Rongbin Zhang & Gang Feng

  2. State Key Laboratory of Coal Combustion, School of Energy and Power Engineering, Huazhong University of Science and Technology, No. 1037 Luoyu Road, Wuhan, 430074, People’s Republic of China

    Liu Shi

  3. State Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, Ningxia University, Yinchuan, 750021, People’s Republic of China

    Jian-Li Zhang

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Li, H., Shi, L., Ye, R. et al. Theoretical investigation of high coverage water adsorption on Co and Ni doped γ-Al2O3 surface. J Mater Sci 57, 16710–16724 (2022). https://doi.org/10.1007/s10853-022-07680-0

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