Measuring and modelling mechanochemical reaction kinetics. Issue 56 (19th June 2020)

• Record Type: Journal Article
• Authors: Boscoboinik, Alejandro; Olson, Dustin; Adams, Heather; Hopper, Nicholas; Tysoe, Wilfred T.
• Is Part Of: Chemical communications. Volume 56:Issue 56(2020)
• Page Start: 7730
• Page End: 7733
• Publication Date: 2020-06-19
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d0cc02992k
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : Quasi-static quantum calculations of the mechanochemical decomposition rate of methyl thiolate species on Cu(100) accurately reproduce the experimental kinetics measured in ultrahigh vacuum by an atomic force microscopy tip. Abstract : Quasi-static density functional theory calculations of the rate of mechanochemical decomposition of methyl thiolate species adsorbed on Cu(100) accurately reproduce the experimental normal-stress dependent rates measured in ultrahigh vacuum by an atomic force microscopy tip. This allows precise analytical models for mechanochemical reaction kinetics to be developed.