[Nat. Commun.]Prof.Jun Cheng’s group published a paper entitled “Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation”-College of Chemistry and Chemical Engineering

[Nat. Commun.]Prof.Jun Cheng’s group published a paper entitled “Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation”

Publish Date:01.February 2020 Visted: Times

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

Nat. Commun., 2019, 10, 5400

Juan-juan Sun, Jun Cheng*

Abstract:

Understanding the nature of active sites is crucial in heterogeneous catalysis, and dynamic changes of catalyst structures during reaction turnover have brought into focus the dynamic nature of active sites. However, much less is known on how the structural dynamics couples with elementary reactions. Here we report an anomalous decrease in reaction free energies and barriers on dynamical sub-nanometer Au clusters. We calculate temperature dependence of free energies using ab initio molecular dynamics, and find significant entropic effects due to solid-to-liquid phase transitions of the Au clusters induced by adsorption of different states along the reaction coordinate. This finding demonstrates that catalyst dynamics can play an important role in catalyst activity..

Published: 27 November 2019

Full Link: https://www.nature.com/articles/s41467-019-13509-3

Research Highlights

[Nat. Commun.]Prof.Jun Cheng’s group published a paper entitled “Solid-to-liquid phase transitions of sub-nanometer clusters enhance chemical transformation”