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NO adsorption and transformation on the BaO surfaces from density functional theory calculations

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Abstract

Density functional theory combined with embedded cluster model calculations have been used to investigate the NO adsorption and transformation reactions on the BaO(100) surfaces. NO is found to adsorb on the anion sites to form a NO2 2− species, which can then couple with another NO to form a N2O3 2− species. These surface species provide an alternative explanation for the infrared bands that were used to be assigned to the nitrite/nitrate and hyponitrite species. The calculations suggest a large intrinsic barrier for the transformation from N2O3 2− to N2O2 2−. The latter species acts as a chemisorbed N2O, which is envisioned as a key intermediate for further NO reduction. The present study provides a detailed description at the molecular level for the NO/BaO(100) system, which shed some light on the NOx storage–reduction systems, as well as NO direct decomposition.

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Acknowledgments

This work was supported by the Ministry of Science and Technology (2013CB834606, 2011CB808505), National Natural Science Foundation of China (21133004), and the Natural Science Foundation of Shandong Province (ZR2010BM041), China.

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Authors and Affiliations

  1. Laiwu Vocational and Technical College, Laiwu, 271100, China

    Nai-Xia Lu & Jing-Cong Tao

  2. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai, 200433, China

    Xin Xu

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  1. Nai-Xia Lu
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  2. Jing-Cong Tao
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Correspondence to Jing-Cong Tao or Xin Xu.

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Dedicated to Professor Guosen Yan and published as part of the special collection of articles celebrating his 85th birthday.

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Lu, NX., Tao, JC. & Xu, X. NO adsorption and transformation on the BaO surfaces from density functional theory calculations. Theor Chem Acc 133, 1565 (2014). https://doi.org/10.1007/s00214-014-1565-7

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