skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Theory Measurements and Modeling of OH and HO2 Formation in the Reaction of Cyclohexyl Radicals with O2.

Abstract

Abstract not provided.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1148459
Report Number(s):
SAND2007-2400J
523466
DOE Contract Number:
DE-AC04-94AL85000
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Chemistry Chemical Physics; Related Information: Proposed for publication in Physical Chemistry Chemical Physics.
Country of Publication:
United States
Language:
English

Citation Formats

Taatjes, Craig A., Meloni, Giovanni, Jusinski, Leonard E., Knepp, Adam M., Cavallotti, Carlo, and Klippenstein, Stephen J. Theory Measurements and Modeling of OH and HO2 Formation in the Reaction of Cyclohexyl Radicals with O2.. United States: N. p., 2007. Web.
Taatjes, Craig A., Meloni, Giovanni, Jusinski, Leonard E., Knepp, Adam M., Cavallotti, Carlo, & Klippenstein, Stephen J. Theory Measurements and Modeling of OH and HO2 Formation in the Reaction of Cyclohexyl Radicals with O2.. United States.
Taatjes, Craig A., Meloni, Giovanni, Jusinski, Leonard E., Knepp, Adam M., Cavallotti, Carlo, and Klippenstein, Stephen J. Sun . "Theory Measurements and Modeling of OH and HO2 Formation in the Reaction of Cyclohexyl Radicals with O2.". United States. doi:.
@article{osti_1148459,
title = {Theory Measurements and Modeling of OH and HO2 Formation in the Reaction of Cyclohexyl Radicals with O2.},
author = {Taatjes, Craig A. and Meloni, Giovanni and Jusinski, Leonard E. and Knepp, Adam M. and Cavallotti, Carlo and Klippenstein, Stephen J.},
abstractNote = {Abstract not provided.},
doi = {},
journal = {Physical Chemistry Chemical Physics},
number = ,
volume = ,
place = {United States},
year = {Sun Apr 01 00:00:00 EDT 2007},
month = {Sun Apr 01 00:00:00 EDT 2007}
}
  • No abstract prepared.
  • The formation of HO{sub 2} in the reactions of C{sub 2}H{sub 5}, n-C{sub 3}H{sub 7}, and i-C{sub 3}H{sub 7} radicals with O{sub 2} is investigated using the technique of laser photolysis/long-path frequency-modulation spectroscopy. The alkyl radicals are formed by 266 nm photolysis of alkyl iodides. The formation of HO{sub 2} from the subsequent reaction of the alkyl radicals with O{sub 2} is followed by infrared frequency-modulation spectroscopy. The concentration of I atoms is simultaneously monitored by direct absorption of a second laser probe on the spin?orbit transition. The measured profiles are compared to a kinetic model taken from time-resolved master-equationmore » results based on previously published ab initio characterizations of the relevant stationary points on the potential-energy surface. The ab initio energies are adjusted to produce agreement with the present experimental data and with available literature studies. The isomer specificity of the present results enables refinement of the model for i-C{sub 3}H{sub 7} + O{sub 2} and improved agreement with experimental measurements of HO{sub 2} production in propane oxidation.« less
  • Abstract not provided.
  • Abstract not provided.
  • The hydroperoxyl (HO2) species is believed to be a key intermediate in many heterogeneous photochemical processes, but generally metastable and thus hard to prove. We report here that for the first time, we directly imaged stable, adsorbed HO2 species during O2 reaction with a partially hydroxylated TiO2(110). We also found terminal hydroxyl groups, another critical but never directly observed intermediates. By imaging species and tracking site-specific reactions with high-resolution scanning tunneling microscopy, and determining the energies and configurations with density functional theory calculations, we provide molecular-level insight into the underlying reaction mechanisms. These results are expected to have far reachingmore » implications for various catalytic systems involving the interconversion of O2 and H2O.« less