First Principles Calculations of Palladium Nanoparticle XANES Spectra
Journal article, 2017

X-ray absorption spectroscopy is a common technique for in situ studies of catalysts. The interpretation of the near edge structure is, however, often hampered by lack of information of how structural and electronic contributions affect the spectra. Here, first principles calculations were used to explore effects of particle size, structural motif and oxidation state on the X-ray absorption near edge structure (XANES) for palladium nanoparticles (PdNP). A range of PdNP were structurally optimized within the density function theory and Pd K edge XANES spectra were calculated using the real-space multiple-scattering formalism. The results show that the Pd-Pd distances are compressed for small NP which yields shifts in the XANES peak positions as compared to bulk Pd. Moreover, the amplitude of the fine structure oscillations is found to increase with the average coordination number. The spectra are only to a minor extent influenced by the structural motif of the PdNP. Oxidation of the Pd surface increases the intensity in the XANES spectrum between the first and the second absorption feature, which correspond to the initial development of a whiteline peak. It is found that a strong whiteline peak only is developed for Pd-atoms with complete oxidation, which corresponds to coordination to four oxygen atoms.





Multiple scattering



Johan Nilsson

Competence Centre for Catalysis (KCK)

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry

Per-Anders Carlsson

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry

Competence Centre for Catalysis (KCK)

Henrik Grönbeck

Chalmers, Physics, Chemical Physics

Competence Centre for Catalysis (KCK)

Magnus Skoglundh

Competence Centre for Catalysis (KCK)

Chalmers, Chemistry and Chemical Engineering, Applied Chemistry

Topics in Catalysis

1022-5528 (ISSN) 1572-9028 (eISSN)

Vol. 60 3-5 283-288

Time-resolved in situ methods for design of catalytic sites within sustainable chemistry

Swedish Research Council (VR) (2013-567), 2013-01-01 -- 2016-12-31.

Unravelling catalytically active sites with X-ray absorption spectroscopy

Swedish Research Council (VR) (2011-5009), 2012-01-01 -- 2015-12-31.

Subject Categories

Chemical Process Engineering

Nano Technology



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