Determination of bimetallic architectures in nanometer-scale catalysts by combining molecular dynamics simulations with x-ray absorption spectroscopy.
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.
Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, USA.
Janis
J
Timoshenko
Mathematics Department, Bowdoin College, Brunswick, Maine 04011, USA.
Kayla R
0000000220942893
KR
Keller
Department of Materials Science and Chemical Engineering, Stony Brook University, Stony Brook, New York 11794, USA.
Anatoly I
0000000254511207
AI
Frenkel