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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

Nguyen, Thanh Lam, and Stanton, John F. High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K. United States: N. p., Web. doi:10.1063/1.4986151.
Nguyen, Thanh Lam, & Stanton, John F. High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K. United States. doi:10.1063/1.4986151.
Nguyen, Thanh Lam, and Stanton, John F. 2017. "High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K". United States. doi:10.1063/1.4986151. https://www.osti.gov/servlets/purl/1361020.
@article{osti_1361020,
title = {High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K},
author = {Nguyen, Thanh Lam and Stanton, John F.},
abstractNote = {Hydrogen abstraction from NH3 by OH to produce H2O and NH2 — an important reaction in combustion of NH3 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.},
doi = {10.1063/1.4986151},
journal = {Journal of Chemical Physics},
number = 15,
volume = 147,
place = {United States},
year = {2017},
month = {6}
}