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Oxidation of hydrocarbons at surface defects: Unprecedented confirmation of the oxomethylidyne pathway on a stepped Rh surface

Abstract:

The pathway of methylidyne (CH) oxidation on Rh{211} was studied using plane wave density functional theory (DFT) slab calculations and microkinetic simulations. We present ample evidence that the direct decomposition and oxidation mechanism is not the main reaction route to sythesis gas especially during light-off of catalysts. We characterize the transition state for the surface oxidation of CH to oxomethylidyne (CHO) species and subsequent decomposition to CO and H as products to establish...

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Publisher copy:
10.1021/jp8026594

Authors


Bhattacharjee, T More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry
Jenkins, SJ More by this author
Warnatz, J More by this author
Journal:
Journal of Physical Chemistry C
Volume:
112
Issue:
24
Pages:
8751-8753
Publication date:
2008-06-19
DOI:
EISSN:
1932-7455
ISSN:
1932-7447
URN:
uuid:f8611519-5ce9-4868-bceb-d087c8cdc0b6
Source identifiers:
291879
Local pid:
pubs:291879
Language:
English

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