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Revisit of XPS Studies of Supersonic O₂ Molecular Adsorption on Cu(111): Copper Oxides.

ABSTRACT: We report the X-ray photoemission spectroscopy (XPS) characterization of the bulk Cu₂O(111) surface and "8" and "29" oxide structures on Cu(111) prepared using a 0.5 eV O₂ supersonic molecular beam. We propose a new structural model for the "8" oxide structure and also confirm the previously proposed model for the "29" oxide structure on Cu(111), based on the O 1s XPS spectra. The detection angle dependence of the O 1s spectra supports that the nanopyramidal model is more preferable for the (√3 × √3)R30° Cu₂O(111). We also report electronic excitations that O 1s electrons suffer.

SUBMITTER: Hayashida K

PROVIDER: S-EPMC8515815 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature

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Revisit of XPS Studies of Supersonic O2 Molecular Adsorption on Cu(111): Copper Oxides.

Hayashida Koki K Tsuda Yasutaka Y Yamada Takashi T Yoshigoe Akitaka A Okada Michio M

ACS omega 20210929 40

We report the X-ray photoemission spectroscopy (XPS) characterization of the bulk Cu2O(111) surface and "8" and "29" oxide structures on Cu(111) prepared using a 0.5 eV O2 supersonic molecular beam. We propose a new structural model for the "8" oxide structure and also confirm the previously proposed model for the "29" oxide structure on Cu(111), based on the O 1s XPS spectra. The detection angle dependence of the O 1s spectra supports that the nanopyramidal model is more p ...[more]

PMID: 34661036

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Project description:Accurately modeling heterogeneous catalysis requires accurate descriptions of rate-controlling elementary reactions of molecules on metal surfaces, but standard density functionals (DFs) are not accurate enough for this. The problem can be solved with the specific reaction parameter approach to density functional theory (SRP-DFT), but the transferability of SRP DFs among chemically related systems is limited. We combine the MS-PBEl, MS-B86bl, and MS-RPBEl semilocal made simple (MS) meta-generalized gradient approximation (GGA) (mGGA) DFs with rVV10 nonlocal correlation, and we evaluate their performance for the hydrogen (H2) + Cu(111), deuterium (D2) + Ag(111), H2 + Au(111), and D2 + Pt(111) gas-surface systems. The three MS mGGA DFs that have been combined with rVV10 nonlocal correlation were not fitted to reproduce particular experiments, nor has the b parameter present in rVV10 been reoptimized. Of the three DFs obtained the MS-PBEl-rVV10 DF yields an excellent description of van der Waals well geometries. The three original MS mGGA DFs gave a highly accurate description of the metals, which was comparable in quality to that obtained with the PBEsol DF. Here, we find that combining the three original MS mGGA DFs with rVV10 nonlocal correlation comes at the cost of a slightly less accurate description of the metal. However, the description of the metal obtained in this way is still better than the descriptions obtained with SRP DFs specifically optimized for individual systems. Using the Born-Oppenheimer static surface (BOSS) model, simulations of molecular beam dissociative chemisorption experiments yield chemical accuracy for the D2 + Ag(111) and D2 + Pt(111) systems. A comparison between calculated and measured E 1/2(ν, J) parameters describing associative desorption suggests chemical accuracy for the associative desorption of H2 from Au(111) as well. Our results suggest that ascending Jacob's ladder to the mGGA rung yields increasingly more accurate results for gas-surface reactions of H2 (D2) interacting with late transition metals.

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Revisit of XPS Studies of Supersonic O₂ Molecular Adsorption on Cu(111): Copper Oxides.

Publications

Revisit of XPS Studies of Supersonic O<sub>2</sub> Molecular Adsorption on Cu(111): Copper Oxides.

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