Ring-Opening Reaction of Tetrahydrofuran on Ge(100) Surface.

ABSTRACT: The adsorption structures and reaction mechanism of tetrahydrofuran on a Ge(100) surface were investigated through high-resolution photoemission spectroscopy (HRPES) and density functional theory (DFT) calculations. On the basis of our analysis of the HRPES spectra, two adsorption species consisting of a major Ge-(CH₂)₄-O-Ge structure formed via a ring-opening reaction and a minor molecularly adsorbed structure formed via O dative bonding were identified. Our DFT results provided not only the optimized adsorption structures and their corresponding adsorption energies but also the level of the transition state for the pathway from the molecularly adsorbed species to the major adsorption structure. The results confirmed that the adsorption of tetrahydrofuran on the Ge(1

SUBMITTER: Park S 

PROVIDER: S-EPMC7495728 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature