Molecular origins of NO selectivity in the thermal reduction of NO x by NH 3

Donghai Sun, W. F. Schneider, James Adams

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

Potential energy surfaces of the NH 2 + NO and NH 2 + O 2 reactions were contrasted in parallel using density functional theory to determine origins of this remarkable selectivity. The key feature distinguishing the two reactions was the much stronger adduct formed between NH 2 and NO than with O 2. The origin of such discrimination in thermal deNO x, which provide useful insights into the mechanistic attributes of an effective heterogeneous NO x SCR system, was explained with the electronic structures of the two adducts. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

Original languageEnglish (US)
Title of host publicationACS National Meeting Book of Abstracts
Volume227
Edition1
StatePublished - 2004
Event227th ACS National Meeting Abstracts of Papers - Anaheim, CA., United States
Duration: Mar 28 2004Apr 1 2004

Other

Other227th ACS National Meeting Abstracts of Papers
CountryUnited States
CityAnaheim, CA.
Period3/28/044/1/04

Fingerprint

Potential energy surfaces
Thyristors
Electronic structure
Density functional theory
Hot Temperature

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

Sun, D., Schneider, W. F., & Adams, J. (2004). Molecular origins of NO selectivity in the thermal reduction of NO x by NH 3 In ACS National Meeting Book of Abstracts (1 ed., Vol. 227)

Molecular origins of NO selectivity in the thermal reduction of NO x by NH 3 . / Sun, Donghai; Schneider, W. F.; Adams, James.

ACS National Meeting Book of Abstracts. Vol. 227 1. ed. 2004.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Sun, D, Schneider, WF & Adams, J 2004, Molecular origins of NO selectivity in the thermal reduction of NO x by NH 3 in ACS National Meeting Book of Abstracts. 1 edn, vol. 227, 227th ACS National Meeting Abstracts of Papers, Anaheim, CA., United States, 3/28/04.
Sun D, Schneider WF, Adams J. Molecular origins of NO selectivity in the thermal reduction of NO x by NH 3 In ACS National Meeting Book of Abstracts. 1 ed. Vol. 227. 2004
Sun, Donghai ; Schneider, W. F. ; Adams, James. / Molecular origins of NO selectivity in the thermal reduction of NO x by NH 3 ACS National Meeting Book of Abstracts. Vol. 227 1. ed. 2004.
@inproceedings{83179e98c98045e580a8fab4344ed78f,
title = "Molecular origins of NO selectivity in the thermal reduction of NO x by NH 3",
abstract = "Potential energy surfaces of the NH 2 + NO and NH 2 + O 2 reactions were contrasted in parallel using density functional theory to determine origins of this remarkable selectivity. The key feature distinguishing the two reactions was the much stronger adduct formed between NH 2 and NO than with O 2. The origin of such discrimination in thermal deNO x, which provide useful insights into the mechanistic attributes of an effective heterogeneous NO x SCR system, was explained with the electronic structures of the two adducts. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).",
author = "Donghai Sun and Schneider, {W. F.} and James Adams",
year = "2004",
language = "English (US)",
volume = "227",
booktitle = "ACS National Meeting Book of Abstracts",
edition = "1",

}

TY - GEN

T1 - Molecular origins of NO selectivity in the thermal reduction of NO x by NH 3

AU - Sun, Donghai

AU - Schneider, W. F.

AU - Adams, James

PY - 2004

Y1 - 2004

N2 - Potential energy surfaces of the NH 2 + NO and NH 2 + O 2 reactions were contrasted in parallel using density functional theory to determine origins of this remarkable selectivity. The key feature distinguishing the two reactions was the much stronger adduct formed between NH 2 and NO than with O 2. The origin of such discrimination in thermal deNO x, which provide useful insights into the mechanistic attributes of an effective heterogeneous NO x SCR system, was explained with the electronic structures of the two adducts. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

AB - Potential energy surfaces of the NH 2 + NO and NH 2 + O 2 reactions were contrasted in parallel using density functional theory to determine origins of this remarkable selectivity. The key feature distinguishing the two reactions was the much stronger adduct formed between NH 2 and NO than with O 2. The origin of such discrimination in thermal deNO x, which provide useful insights into the mechanistic attributes of an effective heterogeneous NO x SCR system, was explained with the electronic structures of the two adducts. This is an abstract of a paper presented at the 227th ACS National Meeting (Anaheim, CA 3/28/2004-4/1/2004).

UR - http://www.scopus.com/inward/record.url?scp=17744408943&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=17744408943&partnerID=8YFLogxK

M3 - Conference contribution

VL - 227

BT - ACS National Meeting Book of Abstracts

ER -