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- W4287447144 abstract "The coadsorption and complex formation of nitric oxide (NO) and water $({mathrm{H}}_{2}mathrm{O})$ on Cu(111) are studied theoretically using the nonlocal van der Waals density functional method. The energetics, adsorption geometries, and vibrational properties of several $nmathrm{NO}text{ensuremath{-}}{mmathrm{H}}_{2}mathrm{O}$ 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 ${mathrm{H}}_{2}mathrm{O}$ clusters on Cu(111). We find that the mixed $nmathrm{NO}text{ensuremath{-}}{mmathrm{H}}_{2}mathrm{O}$ complexes on Cu(111) are more stable than separated NO and ${mathrm{H}}_{2}mathrm{O}$ clusters due to the attractive $mathrm{NO}text{ensuremath{-}}{mathrm{H}}_{2}mathrm{O}$ and NO-NO interactions on the surface. The attractive $mathrm{NO}text{ensuremath{-}}{mathrm{H}}_{2}mathrm{O}$ interaction originates mainly from the hydrogen bonding between ${mathrm{H}}_{2}mathrm{O}$ and the negatively charged NO upon adsorption. Moreover, hydrogen bonding also induces an additional back donation process from Cu(111), further strengthening the $mathrm{NO}text{ensuremath{-}}{mathrm{H}}_{2}mathrm{O}$ coadsorption. In addition to hydrogen bonding, the NO-NO interaction originating from $2{ensuremath{pi}}^{*}$ orbital hybridization further stabilizes the formation of the $4mathrm{NO}text{ensuremath{-}}3{mathrm{H}}_{2}mathrm{O}$ complex, which is observed in the experiment. Even though the hydrogen bonding strength in $mathrm{NO}text{ensuremath{-}}{mathrm{H}}_{2}mathrm{O}$ complexes is slightly weaker than the one in ${mathrm{H}}_{2}mathrm{O}$ clusters, due to the saturation of hydrogen bonding and the NO-NO interaction, NO and ${mathrm{H}}_{2}mathrm{O}$ tends to form a mixed $mathrm{NO}text{ensuremath{-}}{mathrm{H}}_{2}mathrm{O}$ complex on Cu(111), in agreement with experiment. Our findings shed light on the role of intermolecular interactions between NO and ${mathrm{H}}_{2}mathrm{O}$ in the formation of the NO complex, which is important for understanding the reaction of NO in three-way catalysts." @default.
- W4287447144 created "2022-07-25" @default.
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- W4287447144 date "2022-07-25" @default.
- W4287447144 modified "2023-10-09" @default.
- W4287447144 title "Density functional theory study of <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>NO</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi mathvariant=normal>H</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mi mathvariant=normal>O</mml:mi></mml:mrow></mml:math> coadsorption on Cu(111)" @default.
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- W4287447144 doi "https://doi.org/10.1103/physrevmaterials.6.075801" @default.
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