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Density functional theory study of NOx adsorption on alkaline earth metal oxide and transition metal surfaces

Abstract

Since the emissions of nitrogen oxides (NOx) from automobiles cause air pollution, NOx storage-reduction (NSR) catalyst has been used to convert the NOx into harmless components such as N2 through the reduction of NOx. In this study, to provide fundamental understanding of key elementary steps of NSR, we established an extensive database for the adsorption properties of NO and NO2 on a wide range of metal and metal oxide surfaces. Our results show that the amount of charge transfer between NOx and surface is closely related to the molecular adsorption strength of NOx, and it changes the molecular stability of NOx on the surfaces by enlarging the inner bond length of N-O. Understanding the adsorption energy of the molecules or atoms that would participate in the reaction can be important to predict the ability of NOx storage and conversion in NSR. This study provides a useful insight for designing metals or metal oxides for NSR catalyst.

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Acknowledgements

This study was supported by the Basic Science Research Program (NRF2016R1A5A1009592 and NRF-2018R1A2B2002875) through the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) for Jeong Woo Han. Also, this work was supported by the 2016 Research Fund of the University of S eoul for Eui Yong Kim.

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Correspondence to Eui Yong Kim or Jeong Woo Han.

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Lim, J.Y., Kim, K., Kim, E.Y. et al. Density functional theory study of NOx adsorption on alkaline earth metal oxide and transition metal surfaces. Korean J. Chem. Eng. 36, 1258–1266 (2019). https://doi.org/10.1007/s11814-019-0324-9

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  • DOI: https://doi.org/10.1007/s11814-019-0324-9

Keywords

  • NOx Adsorption
  • NOx Storage-reduction (NSR)
  • Alkaline Earth Metal Oxide
  • Transition Metal
  • Density Functional Theory (DFT)