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–(CH 2 ) 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(100) surface is under both kinetic and thermodynamic controls. Our discovery of the ring-opening reaction is an unprecedented result in the field of Ge(100) surface chemistry.

Reaction Behaviors of S‐, O‐, and N‐containing Aliphatic Molecules with a Propyl Moiety on Ge(100) Surface

“…The peak at 285.5 eV represents the carbon atom adjacent to the oxygen atom, while the other peak is related to the other carbon atoms, closely matching prior findings reported at 284.4 and 285.0 eV on a similar configuration. [30] Hence, the 1-propanol adsorption on the Ge(100) surface occurred through OÀ H dissociation, in agreement with previous results of the aliphatic molecules, methanol and ethanol, at room temperature. [11,18,31] Figures 2c and 2f display the N 1s and C 1s core-level spectra recorded after 0.3 L dosing of propylamine on the Ge(100) surface at room temperature, respectively.…”

“…Therefore, the chemical environments of the carbon atom directly bonded to the oxygen atom and the other carbon atoms are different, resulting in those two distinct peaks at 284.4 and 285.5 eV in the C 1 s spectrum. The peak at 285.5 eV represents the carbon atom adjacent to the oxygen atom, while the other peak is related to the other carbon atoms, closely matching prior findings reported at 284.4 and 285.0 eV on a similar configuration [30] . Hence, the 1‐propanol adsorption on the Ge(100) surface occurred through O−H dissociation, in agreement with previous results of the aliphatic molecules, methanol and ethanol, at room temperature [11,18, 31] …”

The effect of methyl methacrylate transformations during photocatalysis in the presence of RbTe_1.5W_0.5O₆ on the change of the complex oxide surface

“…Probably, in this case, the excess of THF substitutes adsorbed MMA on the catalyst surface with the opening of the ring according to the scheme in Fig. 7 proposed in the work [37].…”

Organic Vapor Sensing Mechanisms by Large-Area Graphene Back-Gated Field-Effect Transistors under UV Irradiation

“…Calculations show that it forms coordinated bonds and adsorbs either without or with ring-opening and form a bridge-like structure. The latter case is energetically favorable if the activation energy for ring-opening can be overcome . Charge transfer to the graphene substrate via the nucleophilic O atom could explain the significant increase of the GFET sensor resistance in Figure a.…”

“…To the best of the authors′ knowledge, no detailed quantification of adsorption of tetrahydrofuran on graphene is reported in the literature. However, the adsorption process with a ring-opening effect was reported for the solvent and conventional semiconductors. , Tetrahydrofuran (THF) is a cyclic molecule with an oxygen atom in its structure (Table S1). Calculations show that it forms coordinated bonds and adsorbs either without or with ring-opening and form a bridge-like structure.…”