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

Donghai Sun; William F. Schneider; James Adams; Debasis Sengupta

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

Donghai Sun, William F. Schneider, James Adams, Debasis Sengupta

Chemical Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

The potential energy surfaces of the reactions NH ₂ + NO → products and NH ₂ + O ₂ → products were analyzed and the origin of the NO selectivity was attributed to the much greater stability of the initial H ₂NNO adduct relative to H ₂NOO radical with analysis of their electronic structures. NH ₂ radicals generated in situ from NH ₃ were many orders of magnitude more reactive towards NO than O ₂. NH ₂ radicals formed a strong bond with NO to produce H ₂NNO. The key feature that underpinned thermal deNO _x was the very slow reaction of NH ₂ radical with N ₂. The H ₂NOO adduct was weakly bound, fragmentation abck to reactants competed very effectively with channels leading to NO and H ₂O. The observations provided a different perspective on the selective catalytic reduction of NO _x, with NH ₃ or hydrocarbons.

Original language	English (US)
Title of host publication	ACS Division of Fuel Chemistry, Preprints
Volume	49
Edition	1
State	Published - Mar 2004

ASJC Scopus subject areas

General Energy

Cite this

@inproceedings{f2fb62c89e7340d08403dfa75432f838,

title = "The molecular origins of NO selectivity in the thermal reduction of NO x by NH 3 ",

abstract = "The potential energy surfaces of the reactions NH 2 + NO → products and NH 2 + O 2 → products were analyzed and the origin of the NO selectivity was attributed to the much greater stability of the initial H 2NNO adduct relative to H 2NOO radical with analysis of their electronic structures. NH 2 radicals generated in situ from NH 3 were many orders of magnitude more reactive towards NO than O 2. NH 2 radicals formed a strong bond with NO to produce H 2NNO. The key feature that underpinned thermal deNO x was the very slow reaction of NH 2 radical with N 2. The H 2NOO adduct was weakly bound, fragmentation abck to reactants competed very effectively with channels leading to NO and H 2O. The observations provided a different perspective on the selective catalytic reduction of NO x, with NH 3 or hydrocarbons. ",

author = "Donghai Sun and Schneider, {William F.} and James Adams and Debasis Sengupta",

year = "2004",

month = mar,

language = "English (US)",

volume = "49",

booktitle = "ACS Division of Fuel Chemistry, Preprints",

edition = "1",

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TY - GEN

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

AU - Sun, Donghai

AU - Schneider, William F.

AU - Adams, James

AU - Sengupta, Debasis

PY - 2004/3

Y1 - 2004/3

N2 - The potential energy surfaces of the reactions NH 2 + NO → products and NH 2 + O 2 → products were analyzed and the origin of the NO selectivity was attributed to the much greater stability of the initial H 2NNO adduct relative to H 2NOO radical with analysis of their electronic structures. NH 2 radicals generated in situ from NH 3 were many orders of magnitude more reactive towards NO than O 2. NH 2 radicals formed a strong bond with NO to produce H 2NNO. The key feature that underpinned thermal deNO x was the very slow reaction of NH 2 radical with N 2. The H 2NOO adduct was weakly bound, fragmentation abck to reactants competed very effectively with channels leading to NO and H 2O. The observations provided a different perspective on the selective catalytic reduction of NO x, with NH 3 or hydrocarbons.

AB - The potential energy surfaces of the reactions NH 2 + NO → products and NH 2 + O 2 → products were analyzed and the origin of the NO selectivity was attributed to the much greater stability of the initial H 2NNO adduct relative to H 2NOO radical with analysis of their electronic structures. NH 2 radicals generated in situ from NH 3 were many orders of magnitude more reactive towards NO than O 2. NH 2 radicals formed a strong bond with NO to produce H 2NNO. The key feature that underpinned thermal deNO x was the very slow reaction of NH 2 radical with N 2. The H 2NOO adduct was weakly bound, fragmentation abck to reactants competed very effectively with channels leading to NO and H 2O. The observations provided a different perspective on the selective catalytic reduction of NO x, with NH 3 or hydrocarbons.

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M3 - Conference contribution

AN - SCOPUS:2542455909

VL - 49

BT - ACS Division of Fuel Chemistry, Preprints

ER -

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

Abstract

ASJC Scopus subject areas

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