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Acetonitrile adsorption and decomposition on the SnO2 (110) surface: a first-principles computation

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Abstract

The adsorption and decomposition of acetonitrile on the SnO2 (110) surface were investigated by means of first-principles computations. It is found that acetonitrile could be relatively easier decomposed into CH3 and CN fragments on the SnO2 (110) surface than on TiO2 (110), which agrees with the experimental results. The higher activity of the SnO2 (110) surface than the TiO2 (110) surface can be attributed to its higher work function and closer molecular orbital energies.

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Acknowledgments

This work was supported by the NSF of China (Grant 20773024), Education Foundation of Fujian province (No. JA09015) and the programs for New Century Excellent Talents in University of Fujian Province (HX2006-97).

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Authors and Affiliations

  1. Department of Chemistry, Fuzhou University, 350002, Fuzhou, Fujian, People’s Republic of China

    Xiujuan Zou, Kaining Ding, Yonfang Zhang & Shanshan Yao

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  1. Xiujuan Zou
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  2. Kaining Ding
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  3. Yonfang Zhang
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  4. Shanshan Yao
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Correspondence to Kaining Ding.

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Zou, X., Ding, K., Zhang, Y. et al. Acetonitrile adsorption and decomposition on the SnO2 (110) surface: a first-principles computation. Theor Chem Acc 128, 63–67 (2011). https://doi.org/10.1007/s00214-010-0755-1

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  • DOI: https://doi.org/10.1007/s00214-010-0755-1

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