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Theoretical investigation of the surface reaction N-(ads)+H-(ads)-> NH(ads) on Ru(0001) using density functional calculations, variational transition-state theory, and semiclassical tunneling method

Abstract:

The title reaction is an important step in the synthesis of ammonia over ruthenium-based catalysts, which have recently received increasing attention. The study presented here is fully theoretical and uses a reduced dimensionality approach to the surface reaction. A potential energy surface is first obtained by density functional calculations using a supercell approach. We have then calculated rate constants in the range of temperature 200-1000 K, which includes the temperature at which the a...

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Publication status:
Published

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Publisher copy:
10.1021/jp0361475

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY B More from this journal
Volume:
108
Issue:
1
Pages:
336-345
Publication date:
2004-01-08
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
Language:
English
Pubs id:
pubs:38954
UUID:
uuid:f765d024-ce0c-4e2d-bda4-ad5b390639d8
Local pid:
pubs:38954
Source identifiers:
38954
Deposit date:
2013-11-17

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