Decomposition of guaiacol on a subnanometric platinum cluster: a DFT investigation followed by microkinetic analysis
Year: 2025
Type: article
Abstract: cluster. The DFT calculations and the kinetic analysis based on the evaluated free energy variations, associated with both elementary step barriers and rearrangement/desorption processes occurring on the cluster, suggest that benzene is the preferred product, together with a compound still bearing oxygen, cyclopentadienone, which would form as a minor product only at high temperature. Other than highlighting the role of the peculiar interaction between carbon and platinum, the reported investigation underlines the importance of cluster fluxionality and reorganization ability in promoting catalyzed reactions.
Institutions: STMicroelectronics (Italy), University of Palermo
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Awards: G3152419923, G6386300366
OpenAlex ID: W4406848038