Abstract
CO dissociation and O removal (water formation) are two important processes in the Fischer-Tropsch synthesis. In this study, both processes are studied on the flat and stepped Co(0 0 0 1) using density functional theory. It is found that (i) it is difficult for CO to dissociate on the flat Co(0 0 0 1) due to the high barrier of 1.04 eV relative to the CO molecule in the gas phase; (ii) the stepped Co(0 0 0 1) is much more favoured for CO dissociation; (iii) the first step in water formation, O + H --> OH, is unlikely to occur on the flat Co(0 0 0 1) due to the high barrier of 1.72 eV, however, this reaction can become feasible on steps where the barrier is reduced to 0.73 eV; and (iv) the barrier in the second step, OH + H --> H2O, on steps is higher than that on the flat surface. (C) 2004 Elsevier B.V. All rights reserved.
Original language | English |
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Pages (from-to) | 247-256 |
Number of pages | 10 |
Journal | Surface Science |
Volume | 562 (1-3) |
Issue number | 1-3 |
DOIs | |
Publication status | Published - 01 Aug 2004 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Condensed Matter Physics
- Surfaces and Interfaces