Year of publication
2018
Journal
ACS Catalysis
Volume
8
Starting page
3447
Ending page
3453
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.
Keywords
catalyst design; density functional theory; heterogeneous catalysis; higher alcohol synthesis; microkinetic modeling; probability; syngas conversion
Funding sources
SUNCAT People