Ni Nanoparticles on CeO2(111): Energetics, Electron Transfer, and Structure by Ni Adsorption Calorimetry, Spectroscopies, and Density Functional Theory

Mao, Zhongtian; Lustemberg, Pablo G.; Rumptz, John R.; Ganduglia-Pirovano, M. Verónica; Campbell, Charles T.

doi:10.1021/acscatal.0c00333

Ni Nanoparticles on CeO₂(111): Energetics, Electron Transfer, and Structure by Ni Adsorption Calorimetry, Spectroscopies, and Density Functional Theory

Journal Article · Fri Apr 03 00:00:00 EDT 2020 · ACS Catalysis

DOI:https://doi.org/10.1021/acscatal.0c00333· OSTI ID:1774931

Mao, Zhongtian ^[1]; ^[2]; Rumptz, John R. ^[3]; ^[4]; ^[3]

Univ. of Washington, Seattle, WA (United States); University of Washington
Instituto de Fı́sica Rosario (IFIR-CONICET) and Univ. Nacional de Rosario (UNR), Santa Fe (Argentina); Instituto de Catálisis y Petroleoquı́mica (ICP-CSIC), Madrid (Spain)
Univ. of Washington, Seattle, WA (United States)
Instituto de Catálisis y Petroleoquı́mica (ICP-CSIC), Madrid (Spain)

The morphology, interfacial bonding energetics and charge transfer of Ni clusters and nanoparticles on slightly-reduced CeO_2-x(111) surfaces at 100 to 300 K have been studied using single crystal adsorption calorimetry (SCAC), low-energy ion scattering spectroscopy (LEIS), Xray photoelectron spectroscopy (XPS), low energy electron diffraction (LEED) and density functional theory (DFT). The initial heat of adsorption of Ni vapor decreased with the extent of pre-reduction (x) of the CeO_2-x(111), showing that stoichiometric ceria adsorbs Ni more strongly than oxygen vacancies. On CeO_1.95(111) at 300 K, the heat dropped quickly with coverage in the first 0.1 ML, attributed to nucleation of Ni clusters on stoichiometric steps, followed by the Ni particles spreading onto less favorable terrace sites. At 100 K, the clusters nucleate on terraces due to slower diffusion. Adsorbed Ni monomers are in the +2 oxidation state, and they bind by ~45 kJ/mol more strongly to step sites than terraces. The measured heat of adsorption versus average particle size on terraces is favorably compared to DFT calculations. The Ce 3d XPS lineshape showed an increase in Ce³⁺/Ce⁴⁺ ratio with Ni coverage, providing the number of electrons donated to the ceria per Ni atom. The charge transferred per Ni is initially large but strongly decreases with increasing cluster size for both experiments and DFT, and shows large differences between clusters at steps versus terraces. This charge is localized on the interfacial Ni and Ce atoms in their atomic layers closest to the interface. This knowledge is crucial to understanding the nature of the active sites on the surface of Ni-CeO₂ catalysts for which metal-oxide interactions play a very important role in the activation of O-H and C-H bonds. In conclusion, the changes in these interactions with Ni particle size (metal loading) and the extent of reduction of the ceria help to explain how previously reported catalytic activity and selectivity change with these same structural details.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: FG02-96ER14630

OSTI ID:: 1774931

Journal Information:: ACS Catalysis, Journal Name: ACS Catalysis Journal Issue: 9 Vol. 10; ISSN 2155-5435

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Ni Nanoparticles on CeO2(111): Energetics, Electron Transfer, and Structure by Ni Adsorption Calorimetry, Spectroscopies, and Density Functional Theory

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