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Predicting catalysis: understanding ammonia synthesis from first-principles calculations.

Abstract:

Here, we give a full account of a large collaborative effort toward an atomic-scale understanding of modern industrial ammonia production over ruthenium catalysts. We show that overall rates of ammonia production can be determined by applying various levels of theory (including transition state theory with or without tunneling corrections, and quantum dynamics) to a range of relevant elementary reaction steps, such as N(2) dissociation, H(2) dissociation, and hydrogenation of the intermediate...

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Publication status:
Published

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Publisher copy:
10.1021/jp056982h

Authors


Journal:
journal of physical chemistry. B More from this journal
Volume:
110
Issue:
36
Pages:
17719-17735
Publication date:
2006-09-01
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
Language:
English
Pubs id:
pubs:40081
UUID:
uuid:d4edb58d-0236-44b3-b0a3-bc004501b607
Local pid:
pubs:40081
Source identifiers:
40081
Deposit date:
2013-11-17

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