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Timoshenko J, Keller KR, Frenkel AI. Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy. J Chem Phys. 2017;146(11):114201doi: 10.1063/1.4978500.
Timoshenko, J., Keller, K. R., & Frenkel, A. I. (2017). Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy. The Journal of chemical physics, 146(11), 114201. https://doi.org/10.1063/1.4978500
Timoshenko, Janis, et al. "Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy." The Journal of chemical physics vol. 146,11 (2017): 114201. doi: https://doi.org/10.1063/1.4978500
Timoshenko J, Keller KR, Frenkel AI. Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy. J Chem Phys. 2017 Mar 21;146(11):114201. doi: 10.1063/1.4978500. PMID: 28330363.
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J Chem Phys. 2017 Mar 21;146(11):114201. doi: 10.1063/1.4978500.

Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy.

The Journal of chemical physics

Janis Timoshenko, Kayla R Keller, Anatoly I Frenkel

Affiliations

  1. Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, USA.
  2. Mathematics Department, Bowdoin College, Brunswick, Maine 04011, USA.

PMID: 28330363 DOI: 10.1063/1.4978500

Abstract

Here we present an approach for the determination of an atomic structure of small bimetallic nanoparticles by combining extended X-ray absorption fine structure spectroscopy and classical molecular dynamics simulations based on the Sutton-Chen potential. The proposed approach is illustrated in the example of PdAu nanoparticles with ca 100 atoms and narrow size and compositional distributions. Using a direct modeling approach and no adjustable parameters, we were able to reproduce the size and shape of nanoparticles as well as the intra-particle distributions of atoms and metal mixing ratios and to explore the influence of these parameters on the local structure and dynamics in nanoparticles.

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