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Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study

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Abstract

Methanol and dimethyl ether (DME) adsorption over clean and hydrated γ-Al2O3(100) and (110) surfaces was studied by using density functional theory (DFT) combined with conductor-like solvent model (COSMO) in gas phase and liquid paraffin. On clean γ-Al2O3 (100) and (110) surfaces, DME and methanol preferentially interact with Al3 and Al1 of the γ-Al2O3(110) and (100) surfaces, respectively. On hydrated γ-Al2O3(100) and (110) surfaces, the OH group can influence the adsorptive behavior of DME and methanol. The Al3 and Al1 active sites of the hydrated (110) and (100) surfaces are inactivated due to hydroxyl influence, respectively. Compared to the adsorption energies of DME and methanol adsorption over the clean and hydrated (110) and (100) surfaces in gas phase and liquid paraffin, it is found that the solvent effects can slightly reduce adsorptive ability.

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Acknowledgments

The authors gratefully acknowledge the financial support of this study by the National Natural Science Foundation of China (Grant No.20676087), the National Basic Research Program of China (Grant No 2011CB211709), China Postdoctoral Science Foundation Funded Project (Grant No.2012 M510784), and Shanxi Province Science Foundation for Youths (Grant No.012021005-1).

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Authors and Affiliations

  1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan, China

    Zhi-Jun Zuo, Jian-Shui Hu & Wei Huang

  2. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, Shanxi, China

    Pei-De Han

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  1. Zhi-Jun Zuo
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  2. Pei-De Han
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  3. Jian-Shui Hu
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  4. Wei Huang
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Correspondence to Wei Huang.

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Zuo, ZJ., Han, PD., Hu, JS. et al. Effect of surface hydroxyls on DME and methanol adsorption over γ-Al2O3 (hkl) surfaces and solvent effects: a density functional theory study. J Mol Model 18, 5107–5111 (2012). https://doi.org/10.1007/s00894-012-1495-z

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  • DOI: https://doi.org/10.1007/s00894-012-1495-z

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