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

Donghai Sun; W. F. Schneider; James Adams

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

Donghai Sun, W. F. Schneider, James Adams

Chemical Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	ACS National Meeting Book of Abstracts
Volume	227
Edition	1
State	Published - 2004
Event	227th ACS National Meeting Abstracts of Papers - Anaheim, CA., United States Duration: Mar 28 2004 → Apr 1 2004

Other

Other	227th ACS National Meeting Abstracts of Papers
Country/Territory	United States
City	Anaheim, CA.
Period	3/28/04 → 4/1/04

ASJC Scopus subject areas

General Chemistry

Cite this

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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",

note = "227th ACS National Meeting Abstracts of Papers ; Conference date: 28-03-2004 Through 01-04-2004",

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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).

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M3 - Conference contribution

AN - SCOPUS:17744408943

VL - 227

BT - ACS National Meeting Book of Abstracts

T2 - 227th ACS National Meeting Abstracts of Papers

Y2 - 28 March 2004 through 1 April 2004

ER -

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

Abstract

Other

ASJC Scopus subject areas

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