The oxidation of ammonia by copper

W. Biemolt; A. P.J. Jansen; M. Neurock; G. J.C.S. van de Kerkhof; R. A. van Santen

doi:10.1016/0039-6028(93)90767-E

The oxidation of ammonia by copper

W. Biemolt, A. P.J. Jansen, M. Neurock, G. J.C.S. van de Kerkhof, R. A. van Santen

Chemical Engineering and Materials Science

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Abstract

We present local spin density approximation calculations on the adsorption and dissociation of ammonia on a copper cluster which models the Cu(111) surface. Preadsorbed oxygen increases the adsorption energy of ammonia, and promotes the dissociation of ammonia. All examined dissociation reactions in the absence of oxygen are endothermic. Dissociation of ammonia to NH₂ with oxygen is also found to be endothermic, but less than for systems without oxygen. Subsequent dissociation to NH is thermally neutral, whereas NH dissociation to nitrogen is exothermic. The most endothermic steps in the catalytic reaction cycle of the ammonia oxidation reaction appear to be the dissociation of ammonia and the desorption of water.

Original language	English (US)
Pages (from-to)	183-187
Number of pages	5
Journal	Surface Science
Volume	287-288
Issue number	PART 1
DOIs	https://doi.org/10.1016/0039-6028(93)90767-E
State	Published - May 10 1993

Bibliographical note

Funding Information:
This work has been supportedb y the Netherlands Foundation for Chemical Research( SON) with financial aid from the NetherlandsO rgani-zation of Pure and Scientific Research (NWO), and by DuPont. Computationalr esourcesw ere provided by the National Computing Facilities (NCF) Foundation under project SC-183.

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title = "The oxidation of ammonia by copper",

abstract = "We present local spin density approximation calculations on the adsorption and dissociation of ammonia on a copper cluster which models the Cu(111) surface. Preadsorbed oxygen increases the adsorption energy of ammonia, and promotes the dissociation of ammonia. All examined dissociation reactions in the absence of oxygen are endothermic. Dissociation of ammonia to NH2 with oxygen is also found to be endothermic, but less than for systems without oxygen. Subsequent dissociation to NH is thermally neutral, whereas NH dissociation to nitrogen is exothermic. The most endothermic steps in the catalytic reaction cycle of the ammonia oxidation reaction appear to be the dissociation of ammonia and the desorption of water.",

author = "W. Biemolt and Jansen, {A. P.J.} and M. Neurock and {van de Kerkhof}, {G. J.C.S.} and {van Santen}, {R. A.}",

note = "Funding Information: This work has been supportedb y the Netherlands Foundation for Chemical Research( SON) with financial aid from the NetherlandsO rgani-zation of Pure and Scientific Research (NWO), and by DuPont. Computationalr esourcesw ere provided by the National Computing Facilities (NCF) Foundation under project SC-183.",

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T1 - The oxidation of ammonia by copper

AU - Biemolt, W.

AU - Jansen, A. P.J.

AU - Neurock, M.

AU - van de Kerkhof, G. J.C.S.

AU - van Santen, R. A.

N1 - Funding Information: This work has been supportedb y the Netherlands Foundation for Chemical Research( SON) with financial aid from the NetherlandsO rgani-zation of Pure and Scientific Research (NWO), and by DuPont. Computationalr esourcesw ere provided by the National Computing Facilities (NCF) Foundation under project SC-183.

PY - 1993/5/10

Y1 - 1993/5/10

N2 - We present local spin density approximation calculations on the adsorption and dissociation of ammonia on a copper cluster which models the Cu(111) surface. Preadsorbed oxygen increases the adsorption energy of ammonia, and promotes the dissociation of ammonia. All examined dissociation reactions in the absence of oxygen are endothermic. Dissociation of ammonia to NH2 with oxygen is also found to be endothermic, but less than for systems without oxygen. Subsequent dissociation to NH is thermally neutral, whereas NH dissociation to nitrogen is exothermic. The most endothermic steps in the catalytic reaction cycle of the ammonia oxidation reaction appear to be the dissociation of ammonia and the desorption of water.

AB - We present local spin density approximation calculations on the adsorption and dissociation of ammonia on a copper cluster which models the Cu(111) surface. Preadsorbed oxygen increases the adsorption energy of ammonia, and promotes the dissociation of ammonia. All examined dissociation reactions in the absence of oxygen are endothermic. Dissociation of ammonia to NH2 with oxygen is also found to be endothermic, but less than for systems without oxygen. Subsequent dissociation to NH is thermally neutral, whereas NH dissociation to nitrogen is exothermic. The most endothermic steps in the catalytic reaction cycle of the ammonia oxidation reaction appear to be the dissociation of ammonia and the desorption of water.

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VL - 287-288

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JO - Surface Science

JF - Surface Science

IS - PART 1

ER -

The oxidation of ammonia by copper

Abstract

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