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A Computational Investigation of Ethanol Synthesis from Biomass-derived Syngas Using Rh-based Catalysts on a Carbon Support


EMSL Project ID
47662

Abstract

Lab-scale fixed bed reactor testing has demonstrated significant differences in the behavior of catalysts on alternative supports (e.g. carbon versus silica). To work to explain some of these differences, Rh-Mn-Ir catalyst particles placed on carbon (graphene) supports will be studied computationally using CP2K code. Similar calculations run on silica were initiated earlier under EMSL Proposal 44675. DFT calculations of the catalyst clusters, structural effects, redox properties and electric fields/surface potentials of the catalyst clusters on the two supports will be compared and contrasted. The results are expected to identify factors that lead to changes in the catalyst particle morphology, reaction pathways that can be exploited to produce more selective and active catalysts and may also include differences in the electronic interactions of the metal cluster with the carbon support that contrast with silica-supported catalysts.

Project Details

Project type
Limited Scope
Start Date
2012-08-20
End Date
2012-09-28
Status
Closed

Team

Principal Investigator

Karl Albrecht
Institution
Archer Daniels Midland Company

Team Members

Mark Gerber
Institution
Pacific Northwest National Laboratory

Roger Rousseau
Institution
Pacific Northwest National Laboratory

Vassiliki-Alexandra Glezakou
Institution
Pacific Northwest National Laboratory

Mark Engelhard
Institution
Environmental Molecular Sciences Laboratory