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Title: High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K

Hydrogen abstraction from NH 3 by OH to produce H 2O and NH 2 — an important reaction in combustion of NH 3 fuel — was studied with a theoretical approach that combines high level quantum chemistry and advanced chemical kinetics methods. Thermal rate constants calculated from first principles agree well (within 5 to 20%) with available experimental data over a temperature range that extends from 200 to 2500 K. Here, quantum mechanical tunneling effects were found to be important; they lead to a decided curvature and non-Arrhenius behavior for the rate constant.
Authors:
ORCiD logo [1] ;  [2]
  1. Univ. of Texas, Austin, TX (United States). Dept. of Chemistry
  2. Univ. of Texas, Austin, TX (United States). Dept. of Chemistry; Univ. of Florida, Gainesville, FL (United States). Dept. of Chemistry
Publication Date:
Grant/Contract Number:
FG02-07ER15884
Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 147; Journal Issue: 15; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of Florida, Gainesville, FL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
13 HYDRO ENERGY; SCTST; 2DME; HEAT; NH3-fuel; hydrogen
OSTI Identifier:
1361020
Alternate Identifier(s):
OSTI ID: 1366325