Literature DB >> 30699037

Solving the Structure and Dynamics of Metal Nanoparticles by Combining X-Ray Absorption Fine Structure Spectroscopy and Atomistic Structure Simulations.

J Timoshenko1, Z Duan2,3, G Henkelman2,3, R M Crooks2, A I Frenkel1,4.   

Abstract

Extended X-ray absorption fine structure (EXAFS) spectroscopy is a premiere method for analysis of the structure and structural transformation of nanoparticles. Extraction of analytical information about the three-dimensional structure and dynamics of metal-metal bonds from EXAFS spectra requires special care due to their markedly non-bulk-like character. In recent decades, significant progress has been made in the first-principles modeling of structure and properties of nanoparticles. In this review, we summarize new approaches for EXAFS data analysis that incorporate particle structure modeling into the process of structural refinement.

Entities:  

Keywords:  EXAFS; X-ray absorption spectroscopy; density functional theory; molecular dynamics; nanoparticles; reverse Monte Carlo; structure

Year:  2019        PMID： 30699037     DOI： 10.1146/annurev-anchem-061318-114929

Source DB:  PubMed          Journal:  Annu Rev Anal Chem (Palo Alto Calif)        ISSN： 1936-1327            Impact factor:   10.745


  2 in total

Review 1.  In Situ/Operando Electrocatalyst Characterization by X-ray Absorption Spectroscopy.

Authors:  Janis Timoshenko; Beatriz Roldan Cuenya
Journal:  Chem Rev       Date:  2020-09-28       Impact factor: 60.622

2.  Linking the evolution of catalytic properties and structural changes in copper-zinc nanocatalysts using operando EXAFS and neural-networks.

Authors:  Janis Timoshenko; Hyo Sang Jeon; Ilya Sinev; Felix T Haase; Antonia Herzog; Beatriz Roldan Cuenya
Journal:  Chem Sci       Date:  2020-03-11       Impact factor: 9.825
  2 in total

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