Effect of (H<sub>2</sub>O)<sub><i>n</i></sub> (<i>n</i> = 0–3, 13) on the NH<sub>3</sub> + OH reaction in the gas and liquid phases-Reference-Cited by-同舟云学术

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Effect of (H₂O)_n (n = 0–3, 13) on the NH₃ + OH reaction in the gas and liquid phases

Published:2022 Issue:43 Volume:12 Page:28010-28019
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Zhou Yujie¹^ORCID,Cao Qi²,Yang Yu²,Ma Dandan¹^ORCID,Zhu Quan³⁴^ORCID,Ma Jianyi¹⁴^ORCID

Affiliation:

1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

2. Reactor Operation and Application Research Sub-Institute, Nuclear Power Institute of China, Chengdu 610041, China

3. School of Chemical Engineering, Sichuan University, Chengdu, 610065, PR China

4. Engineering Research Center of Combustion and Cooling for Aerospace Power, Ministry of Education, Sichuan University, Chengdu, 610065, PR China

Abstract

We used DFT and CCSD(T) methods with PCM solvation model to study the water cluster effect and solvation effect on the NH3 + OH reaction.

Funder

National Natural Science Foundation of China

Sichuan University

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/RA/D2RA04931G

Reference49 articles.

1. Ab initio study of the NH3 + OH reaction

2. Comparison of atmospheric reactions of NH 3 and NH 2 with hydroxyl radical on the singlet, doublet and triplet potential energy surfaces, kinetic and mechanistic study

3. Dual-Level Reaction-Path Dynamics (the /// Approach to VTST with Semiclassical Tunneling). Application to OH + NH3 .fwdarw. H2O + NH2

4. Kinetics of the reaction hydroxyl + ammonia in the range 273-433 K

5. Experimental and kinetic modeling study of laminar burning velocities of NH3/air, NH3/H2/air, NH3/CO/air and NH3/CH4/air premixed flames

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