Nature Communications (Nov 2019)

Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation

  • Juan-Juan Sun,
  • Jun Cheng

DOI
https://doi.org/10.1038/s41467-019-13509-3
Journal volume & issue
Vol. 10, no. 1
pp. 1 – 7

Abstract

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Understanding the dynamic evolution of the catalysts’ structure under reaction conditions is crucial in heterogeneous catalysis. Here the authors use ab initio molecular dynamics simulations to show an anomalous decrease in reaction free energies and barriers on dynamical sub-nanometer Au clusters supported on MgO(001).