Exploring the Capabilities of X-ray Absorption Spectroscopy for Determining the Structure of Electrolyte Solutions: Computed Spectra for Cr3+ or Rh3+ in Water Based on Molecular Dynamics
Citations Over TimeTop 10% of 2002 papers
Abstract
Extended X-ray absorption fine structure (EXAFS) spectra of Cr(3+) and Rh(3+) in aqueous solution are analyzed and compared with computed spectra derived from structural results obtained by molecular dynamics (MD) simulation. This procedure quantifies the reliability of the EXAFS structural determination when applied to ions in solution. It provides guidelines for interpreting experimental spectra of octahedrally coordinated metal cations in aqueous solution. A set of relationships among Debye-Waller factors is proposed on the basis of MD results to reduce the number of independent fit parameters. The determination of the second hydration shell is examined. Calculated XANES spectra compare well with experimental ones. Indeed, the splitting observed on the main peak of the Rh K-edge was anticipated by the calculations. Simulated spectra from MD structures of increasing cluster size show a relationship between the second hydration shell and features of the XANES region at energies just above the edge. The combination of quantum and statistical calculations with the XANES spectrum is found to be very fruitful to get insight into the quantitative estimation of structural properties of electrolyte solutions.
Related Papers
- → Comparative analysis of XANES and EXAFS for local structural characterization of disordered metal oxides(2021)28 cited
- → Investigation of Co nanoparticles with EXAFS and XANES(2004)75 cited
- → Determination of the Mo surface environment of Mo/TiO2 catalysts by EXAFS, XANES and PCA(1992)43 cited
- → Effects of Precursor Composition on the Local Structure of Cu Dispersed on Mesoporous Silica: A Detailed X-ray Absorption Spectroscopy Study(2004)37 cited
- → Investigation of the ‘‘join’’ between the near edge and extended x-ray absorption fine structure(1990)21 cited