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Develop fundamental surface science characterization data for use in improving mixed alcohol synthesis catalysts via Computational Investigation of Ethanol Synthesis from Biomass-derived Syngas Using Rh-based Catalysts


EMSL Project ID
39714

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 the KMC simulations to fundamentally understand and control catalyst design. Furthermore, experimental characterization using X-ray Photoelectron Spectroscopy (XPS), X-ray diffraction (XRD), Transmission Electron Microscopy (TEM), Diffuse Reflectance Infrared Transmission Spectroscopy (DRIFTS), Raman, and EDS/SEM provides 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

Project type
Exploratory Research
Start Date
2010-07-01
End Date
2011-07-03
Status
Closed

Team

Principal Investigator

Shawn Kathmann
Institution
Pacific Northwest National Laboratory

Team Members

Yafan Zhao
Institution
Tsinghua University

Karl Albrecht
Institution
Archer Daniels Midland Company

Amity Andersen
Institution
Environmental Molecular Sciences Laboratory

Mark Gerber
Institution
Pacific Northwest National Laboratory

Roger Rousseau
Institution
Pacific Northwest National Laboratory

Donghai Mei
Institution
Tiangong University

Vassiliki-Alexandra Glezakou
Institution
Pacific Northwest National Laboratory

Mark Engelhard
Institution
Environmental Molecular Sciences Laboratory

John Jaffe
Institution
Pacific Northwest National Laboratory