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Reactivity of H2O and the Si-terminated surface of silicon carbide studied with ONIOM method

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Abstract

The reactivity of H2O and the Si-terminated silicon carbide surface (001) was investigated on the triplet potential energy surface with the combined first principle and molecular mechanics ONIOM(CASSCF:AM1:UFF) method for the (SiC)192·H2O model. It was found that the H2O molecule and the surface can form three physisorption complexes and follow five reaction paths to produce eight products, in which there are five main products having necessary energy barriers less than 300 kJ mol−1. Compared with that on the C-terminated surface, the interaction with the Si-terminated surface has stronger physisorption energy, smaller lowest necessary energy barrier, more main and more stable products.

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Acknowledgments

Part of the calculations was performed in the High Performance Computation Center of the Northwestern Polytechnical University. Supports by the National Natural Science Foundation of China (No. 50572089) and the Chinese 973 Fundamental Researches are greatly acknowledged.

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Authors and Affiliations

  1. Key Laboratory of Space Applied Physics and Chemistry of the Ministry of Education, School of Natural and Applied Sciences, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, People’s Republic of China

    Yan Liu & Ke-He Su

  2. College of Chemistry and Life Science, Weinan Normal University, Weinan, 714000, Shaanxi, People’s Republic of China

    Yan Liu

  3. National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, People’s Republic of China

    Qing-Feng Zeng, Lai-Fei Cheng & Li-Tong Zhang

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  1. Yan Liu
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  2. Ke-He Su
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  3. Qing-Feng Zeng
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  4. Lai-Fei Cheng
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  5. Li-Tong Zhang
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Correspondence to Ke-He Su.

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Liu, Y., Su, KH., Zeng, QF. et al. Reactivity of H2O and the Si-terminated surface of silicon carbide studied with ONIOM method. Theor Chem Acc 131, 1101 (2012). https://doi.org/10.1007/s00214-012-1101-6

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