Abstract
Using a combined density functional theory and descriptor based microkinetic model approach, we predict production rate volcanos for higher oxygenate formation on (111) transition-metal surfaces. Despite their lower activity for CO conversion compared to stepped surfaces, (111) transition metal surfaces bring the potential for selectivity toward C2+ oxygenates. The volcano plots can be used to rationalize and predict activity and selectivity trends for transition-metal-based catalysts.
Original language | English |
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Journal | ACS Catalysis |
Volume | 8 |
Issue number | 4 |
Pages (from-to) | 3447-3453 |
ISSN | 2155-5435 |
DOIs | |
Publication status | Published - 2018 |
Externally published | Yes |
Keywords
- Density functional theory
- Higher alcohol synthesis
- Syngas conversion
- Heterogeneous catalysis
- Microkinetic modeling
- Probability
- Catalyst design