Insight into the dissociation mechanism of ethanol molecule over …
2021年8月16日 — Ethanol can be chemically adsorbed on the Al-top site by forming an Al–O bond. For ethanol dissociation, it can be dehydrogenated first to form ethoxy, acetaldehyde, and ethyl species, respectively. Then, ethoxy continues to dehydrogenate to generate acetaldehyde, ethylene oxide isomer, and formaldehyde.
Initial-site characterization of hydrogen migration following strong ...
2024年1月2日 — We demonstrate that coincidence ion-imaging measurements of a few deuterium-tagged isotopologues of ethanol can determine the contribution of each initial-site composition to hydrogen-rich...
Accurate rate constants for barrierless dissociation of ethanol: …
2023年7月16日 — Rate constants of C–C bond fission reaction of ethanol are calculated using VRC-VTST. Pressure-dependent rate constants are determined using SS-QRRK. Calculations are validated by comparing them with the available literature data.
Dissociative ionization of ethanol, methanol and butanol molecules
2005年5月1日 — We measured direct and dissociative ionization functions for ethanol, methanol and butanol molecules, and determined relative cross sections. The experiment was carried out by means of a crossed electron and molecular beam method at the setup equipped with a monopole mass spectrometer.
While most ethanol is currently generated by fermentation (grain alcohol), recent developments suggest that ethanol fuel can be derived more efficiently from other biomass, thus offering potential to reduce dependence on fossil fuel energy resources. The chemical kinetics of ethanol related to combustion has been extensively studied in many
Density Functional Study of Ethanol Decomposition on Rh(111)
Ethanol decomposition on Rh(111) is systematically investigated using periodic density functional theory (DFT) calculations. The various adsorption modes of the intermediates involved are located. It is determined that ethanol adsorbs weakly on the Rh(111) surface.
Direct Evidence for Ethanol Dissociation on Rutile
2011年9月19日 — We have studied the interaction of ethanol with reduced by high-resolution scanning tunneling microscopy (STM) measurements and density functional theory calculations. The STM data revealed direct evidence for the coexistence of molecularly and dissociatively adsorbed ethanol species on surface Ti sites.
Direct evidence for ethanol dissociation on rutile TiO2(110)
2011年9月23日 — We have studied the interaction of ethanol with reduced TiO (2) (110)- (1 × 1) by high-resolution scanning tunneling microscopy (STM) measurements and density functional theory calculations. The STM data revealed direct evidence for the coexistence of molecularly and dissociatively adsorbed ethanol species on surface Ti sites.
Ab initio molecular dynamics simulation of ethanol dissociation ...
2019年9月16日 — The dissociation reactions of ethanol molecules on Fe, Co and FeCo catalysts are investigated by ab initio molecular dynamics simulation to clarify the initial stages of carbon nanotube growth. It is found that the local arrangement of atoms determines which bond is …
Time-resolved molecular dynamics of single and double hydrogen ... - Nature
2019年6月27日 — Here we show that single and double hydrogen migrations occurring in ethanol cations and dications take place within a few hundred fs to ps, using a 3D imaging and laser pump-probe technique. For...