Adsorption and reaction of CO2 on Ni{110}: X-ray photoemission, near-edge X-ray absorption fine-structure and diffuse leed studies

Illing, Gerd; Heskett, David R.; Plummer, E. W.; Freund, H.‐J.; Somers, J.; Lindner, Th.; Bradshaw, Alexander M.; Buskotte, U.; Neumann, M.; Starke, Ulrich; Heinz, K.; Andrés, Pedro; Saldin, D. K.; Pendry, J. B.

doi:10.1016/0039-6028(88)90010-6

Cited by 90 publications

(31 citation statements)

References 29 publications

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“…For CO, the square indicates the theoretical value obtained for the "top" adsorption site, and the diamond gives the value for the "3-fold" site. Full details and references for the experimental datapoints are given in Table V. respectively [75]. This, combined with the theoretical results, suggests that the peaks at much lower binding energies that have been assigned to physisorbed CO 2 on Cu may actually correspond to some other chemical environments.…”

Section: Results: Adsorbates On Cu(111)mentioning

confidence: 73%

Core electron binding energies of adsorbates on Cu(111) from first-principles calculations

Kahk

Lischner

2018

Phys. Chem. Chem. Phys.

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Core-level X-ray Photoelectron Spectroscopy (XPS) is often used to study the surfaces of heterogeneous copper-based catalysts, but the interpretation of measured spectra, in particular the assignment of peaks to adsorbed species, can be extremely challenging. In this study we demonstrate that first principles calculations using the delta Self Consistent Field (delta-SCF) method can be used to guide the analysis of experimental core level spectra of complex surfaces relevant to heterogeneous catalysis. Specifically, we calculate core-level binding energy shifts for a series of adsorbates on Cu(111) and show that the resulting C1s and O1s binding energy shifts for adsorbed CO, CO2, C2H4, HCOO, CH3O, H2O, OH, and a surface oxide on Cu(111) are in good overall agreement with the experimental literature. In the few cases where the agreement is less good, the theoretical results may indicate the need to re-examine experimental peak assignments.

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Section: Results: Adsorbates On Cu(111)mentioning

confidence: 73%

Core electron binding energies of adsorbates on Cu(111) from first-principles calculations

Kahk

Lischner

2018

Phys. Chem. Chem. Phys.

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“…2b of HOPG shows no peak related to adsorbed CO 2 . Table 2 summarizes the O 1 s binding energies for physisorbed and chemisorbed CO 2 on various substrates [ 22 – 27 ]; for physisorbed CO 2 , the binding energy is distributed from 534.0 to 535.8 eV, while for chemisorbed CO 2 , it ranges from 530.6 to 533 eV. The observed CO 2 binding energy at 533 eV on N-HOPG is below that of physisorbed CO 2 but within the range of chemisorption.…”

Section: Resultsmentioning

confidence: 99%

Lewis Basicity of Nitrogen-Doped Graphite Observed by CO2 Chemisorption

et al. 2016

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The characteristics of CO2 adsorption sites on a nitrogen-doped graphite model system (N-HOPG) were investigated by X-ray photoelectron and absorption spectroscopy and infrared reflection absorption spectroscopy. Adsorbed CO2 was observed lying flat on N-HOPG, stabilized by a charge transfer from the substrate. This demonstrated that Lewis base sites were formed by the incorporation of nitrogen via low-energy nitrogen-ion sputtering. The possible roles of twofold coordinated pyridinic N and threefold coordinated valley N (graphitic N) sites in Lewis base site formation on N-HOPG are discussed. The presence of these nitrogen species focused on the appropriate interaction strength of CO2 indicates the potential to fine-tune the Lewis basicity of carbon-based catalysts.

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“…Diffuse LEED structure analysis of adsorbed COz supports the assumption that a bent COz-species is adsorbed on top of the Ni rows in the (110) direction, which favors direct oxygen metal bonding over pure carbon coordination [49]. In a second study, no clear preferential azimuthal orientation was found (48). R-factor analysis in diffuse LEED favored the coexistence of molecules aligned along each principal azimuth.…”

Section: Nickelmentioning

confidence: 87%

“…Direct evidence as to the bonding geometry of COz adsorbed on the Ni(ll0) face came from NEXAFS [48] and diffuse LEED studies [48, 491. An assignment of the spectral features on NEXAFS was made by consideration of the M.O. scheme and by comparison with the EELS for free COz.…”

Section: Nickelmentioning

confidence: 99%

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The bonding, structure and reactions of CO2 adsorbed on clean and promoted metal surfaces

Solymosi¹

1991

Journal of Molecular Catalysis

311

206

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The characteristics of the adsorption and reactions of CO2 on Rh, Pd, Pt, Ni, Fe, Cu, Re, Al, Mg and Ag metals are discussed with particular emphasis on the activation of the CO2 molecule. Strong spectroscopic evidence is presented for the formation of negatively charged COa-, which-depending on the nature of the metal-may dissociate into CO and 0, or transform into CO3 + CO. The presence of surface adatoms dramatically influences the adsorption and reactivity of COz. Alkali adatoms increase the binding energy of adsorbed COa, promote the dissociation and/or the transformation of CO2 into CO,+O. In the presence of preadsorbed oxygen the formation of carbonate of different structures predominates.

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Adsorption and reaction of CO2 on Ni{110}: X-ray photoemission, near-edge X-ray absorption fine-structure and diffuse leed studies

Cited by 90 publications

References 29 publications

Core electron binding energies of adsorbates on Cu(111) from first-principles calculations

Core electron binding energies of adsorbates on Cu(111) from first-principles calculations

Lewis Basicity of Nitrogen-Doped Graphite Observed by CO2 Chemisorption

The bonding, structure and reactions of CO2 adsorbed on clean and promoted metal surfaces

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