Dataset Information

Atomically Flat Pt Skin and Striking Enrichment of Co in Underlying Alloy at Pt₃Co(111) Single Crystal with Unprecedented Activity for the Oxygen Reduction Reaction.

ABSTRACT: By the use of in situ scanning tunneling microscopy and surface X-ray scattering techniques, we have clarified the surface structure and the layer-by-layer compositions of a Pt skin/Pt₃Co(111) single-crystal electrode, which exhibited extremely high activity for the oxygen reduction reaction. The topmost layer was found to be an atomically flat Pt skin with (1 × 1) structure. Cobalt was enriched in the second layer up to 98 atom %, whereas the Co content in the third and fourth layers was slightly smaller than that in the bulk. By X-ray photoelectron spectroscopy, the Co in the subsurface layers was found to be positively charged, which is consistent with an electronic modification of the Pt skin. The extremely high activity at the Pt skin/Pt₃Co(111) single crystal is correlated with this specific surface structure.

SUBMITTER: Kobayashi S

PROVIDER: S-EPMC6641488 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature

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Atomically Flat Pt Skin and Striking Enrichment of Co in Underlying Alloy at Pt<sub>3</sub>Co(111) Single Crystal with Unprecedented Activity for the Oxygen Reduction Reaction.

Kobayashi Shun S Aoki Makoto M Wakisaka Mitsuru M Kawamoto Teppei T Shirasaka Ryo R Suda Kohei K Tryk Donald A DA Inukai Junji J Kondo Toshihiro T Uchida Hiroyuki H

ACS omega 20180117 1

By the use of in situ scanning tunneling microscopy and surface X-ray scattering techniques, we have clarified the surface structure and the layer-by-layer compositions of a Pt skin/Pt<sub>3</sub>Co(111) single-crystal electrode, which exhibited extremely high activity for the oxygen reduction reaction. The topmost layer was found to be an atomically flat Pt skin with (1 × 1) structure. Cobalt was enriched in the second layer up to 98 atom %, whereas the Co content in the third and fourth layers ...[more]

PMID: 31457883

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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.

Dataset Information

Atomically Flat Pt Skin and Striking Enrichment of Co in Underlying Alloy at Pt₃Co(111) Single Crystal with Unprecedented Activity for the Oxygen Reduction Reaction.

Publications

Atomically Flat Pt Skin and Striking Enrichment of Co in Underlying Alloy at Pt<sub>3</sub>Co(111) Single Crystal with Unprecedented Activity for the Oxygen Reduction Reaction.

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Dataset Information

Atomically Flat Pt Skin and Striking Enrichment of Co in Underlying Alloy at Pt3Co(111) Single Crystal with Unprecedented Activity for the Oxygen Reduction Reaction.

Publications

Atomically Flat Pt Skin and Striking Enrichment of Co in Underlying Alloy at Pt<sub>3</sub>Co(111) Single Crystal with Unprecedented Activity for the Oxygen Reduction Reaction.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets

Atomically Flat Pt Skin and Striking Enrichment of Co in Underlying Alloy at Pt₃Co(111) Single Crystal with Unprecedented Activity for the Oxygen Reduction Reaction.