4.4 Article

Accuracy of XAS theory for unraveling structural changes of adsorbates: CO on Ni(100)

Journal

AIP ADVANCES
Volume 10, Issue 11, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/5.0028002

Keywords

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Funding

  1. U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Catalysis Science Program at SLAC National Accelerator Laboratory [FWP 100435, DE-AC02-76SF00515]
  2. Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
  3. Knut and Alice Wallenberg Foundation [KAW-2016.0042]

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Studying surface reactions using ultrafast optical pump and x-ray probe experiments relies on accurate calculations of x-ray spectra of adsorbates for the correct identification of the spectral signatures and their dynamical evolution. We show that experimental x-ray absorption can be well reproduced for different binding sites in a static prototype system CO/Ni(100) at a standard density functional theory generalized-gradient-approximation level of theory using a plane-wave basis and pseudopotentials. This validates its utility in analyzing ultrafast x-ray probe experiments. The accuracy of computed relative core level binding energies is about 0.2 eV, representing a lower limit for which spectral features can be resolved with this method. We also show that the commonly used Z + 1 approximation gives very good core binding energy shifts overall. However, we find a discrepancy for CO adsorbed in the hollow site, which we assign to the significantly stronger hybridization in hollow bonding than in on-top.

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