Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation
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 s...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Publishing Group
2019-11-01
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| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-019-13509-3 |