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First-principles study of the adsorption and dissociation of NO on the Be(0001) surface

  • Regular Article - Solid State and Materials
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Abstract

Catalytic reduction of NO by material surface attracts growing interests due to its promising applications in air purification. Here, the adsorption and dissociation behaviors of single NO molecule on the Be(0001) surface were systematically investigated using first-principles calculations. Through potential energy surface calculations, we found that NO molecule can adsorb on the surface without any energy barrier along the vertical channels with N end-on orientation, among which adsorption on the hcp hollow site of the Be(0001) surface is the most energetically favorable. Moreover, the dissociation of NO molecule along the fcc hollow channel was investigated, and it was found that the dissociation process of NO is an activated type with an energy barrier of 0.34 eV, indicating that the reduction of NO on the Be(0001) surface is energetically probable. The electronic structure analyzing of the most stable chemisorption state that locates on the hcp site, along with the sizeable charge redistribution, reveals that the chemisorption of NO on the Be(0001) surface is dominated by the interaction between the molecular orbital 2\(\pi ^*\) of NO molecule and electronic state p of surface Be atom.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The related data have been shown in the figures of the article. The origal data of this study are available from the corresponding author upon reasonable request.]

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Authors and Affiliations

  1. College of New Energy and Materials, China University of Petroleum, Beijing, 102249, China

    Shuangxi Wang

  2. LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing, 100088, China

    Ping Zhang

  3. Center for Applied Physics and Technology, Peking University, Beijing, 100871, China

    Ping Zhang

Authors
  1. Shuangxi Wang
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  2. Ping Zhang
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Contributions

Numerical calculations were performed by S. Wang. Both authors contributed equally to the discussion and physical interpretation of the results and to the writing of the manuscript.

Corresponding author

Correspondence to Shuangxi Wang.

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Wang, S., Zhang, P. First-principles study of the adsorption and dissociation of NO on the Be(0001) surface. Eur. Phys. J. B 95, 81 (2022). https://doi.org/10.1140/epjb/s10051-022-00344-7

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  • DOI: https://doi.org/10.1140/epjb/s10051-022-00344-7

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