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Density functional theory study of NO−H2O coadsorption on Cu(111)

Thanh Ngoc Pham1, Yuji Hamamoto1,2, Kouji Inagaki1,2, Ikutaro Hamada1,2, and Yoshitada Morikawa1,2,3,*

  • 1Department of Precision Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan
  • 2Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, 1-30 Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan
  • 3Research Center for Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-oka, Suita, Osaka 565-0871, Japan

  • *morikawa@prec.eng.osaka-u.ac.jp
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Phys. Rev. Materials 6, 075801 – Published 25 July, 2022

DOI: https://doi.org/10.1103/PhysRevMaterials.6.075801

Abstract

The coadsorption and complex formation of nitric oxide (NO) and water (H2O) on Cu(111) are studied theoretically using the nonlocal van der Waals density functional method. The energetics, adsorption geometries, and vibrational properties of several nNO−mH2O complexes (n=1–4, m=1–3) on Cu(111) are reported, and the relative stabilities of those complexes are compared with their respective NO and H2O clusters on Cu(111). We find that the mixed nNO−mH2O complexes on Cu(111) are more stable than separated NO and H2O clusters due to the attractive NO−H2O and NO-NO interactions on the surface. The attractive NO−H2O interaction originates mainly from the hydrogen bonding between H2O and the negatively charged NO upon adsorption. Moreover, hydrogen bonding also induces an additional back donation process from Cu(111), further strengthening the NO−H2O coadsorption. In addition to hydrogen bonding, the NO-NO interaction originating from 2π* orbital hybridization further stabilizes the formation of the 4NO−3H2O complex, which is observed in the experiment. Even though the hydrogen bonding strength in NO−H2O complexes is slightly weaker than the one in H2O clusters, due to the saturation of hydrogen bonding and the NO-NO interaction, NO and H2O tends to form a mixed NO−H2O complex on Cu(111), in agreement with experiment. Our findings shed light on the role of intermolecular interactions between NO and H2O in the formation of the NO complex, which is important for understanding the reaction of NO in three-way catalysts.

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Phys. Rev. Materials 6, 075801– Published 25 July, 2022
  • Received 31 March 2022
  • Revised 7 June 2022
  • Accepted 1 July 2022
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