4.7 Article

Solving the structure of reaction intermediates by time-resolved synchrotron x-ray absorption spectroscopy

期刊

JOURNAL OF CHEMICAL PHYSICS
卷 129, 期 23, 页码 -

出版社

AMER INST PHYSICS
DOI: 10.1063/1.3040271

关键词

catalysts; cerium compounds; copper; EXAFS; oxidation; principal component analysis; reaction kinetics; reduction (chemical); spectrochemical analysis; time resolved spectra

资金

  1. U. S. DOE [DE-FG02-03ER15476, DE-FG02-03ER15688, DE-AC02-98CH10886]
  2. Materials and Chemical Sciences of U. S. DOE

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We present a robust data analysis method of time-resolved x-ray absorption spectroscopy experiments suitable for chemical speciation and structure determination of reaction intermediates. Chemical speciation is done by principal component analysis (PCA) of the time-resolved x-ray absorption near-edge structure data. Structural analysis of intermediate phases is done by theoretical modeling of their extended x-ray absorption fine-structure data isolated by PCA. The method is demonstrated using reduction and reoxidation of Cu-doped ceria catalysts where we detected reaction intermediates and measured fine details of the reaction kinetics. This approach can be directly adapted to many time-resolved x-ray spectroscopy experiments where new rapid throughput data collection and analysis methods are needed.

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