Computational and Experimental Investigations into Ethanol and Higher (C2+) Oxygenate Synthesis from Biomass-derived Syngas Using Rh-based Catalysts
EMSL Project ID
47652
Abstract
Novel catalyst design is essential and combined experimental and theoretical/computational catalysis can provide the essential mechanisms, influence of promoters, energetics, selectivity, and activity for key reactions in the thermoconversion process. Reaction pathways calculated using quantum chemistry (using CP2K[1]) provide the reaction barriers used in microkinetic simulations to fundamentally understand and control catalyst design. Furthermore, experimental characterization using X-ray Photoelectron Spectroscopy (XPS), X-ray diffraction (XRD), and Transmission Electron Microscopy (TEM), provide chemical, structural, and morphological insight, validation, and closure for the computational studies. Enabled by the experimental characterization within the EMSL, this can become a powerful computational tool to screen various Rh-based (or other metals) catalytic nanoparticles. We will obtain more accurate kinetic parameters of reaction intermediates, especially the C2+ oxygenate intermediates using quantum chemical calculations. Exploit catalyst synthesis techniques to better control nanoparticle size, shape, composition, dopant island size, and distribution of steps, edges, corners, defects, and terraces as well as the role of various supports.
Project Details
Start Date
2012-10-01
End Date
2013-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members