Nanomaterials and Catalysis

Multiscale Modeling of Bifunctional Catalysts for the Water-Gas Shift Reaction (NSF CBET-0932991)
For heterogeneously catalyzed reactions with more than one key surface intermediate, it is likely that multiphase catalysts have a significant advantage over conventional monophase catalysts since each phase can potentially be adjusted independently to activate a key reaction step.  At the same time, our understanding of bifunctional multiphase systems is relatively poor.  It is the objective of this  research program to significantly enhance our molecular understanding of heterogeneous catalysis at the three-phase boundary (TPB) of a gas-phase, a reducible oxide surface, and a noble metal cluster.  To enable this theoretical investigation of chemical reactions at the TPB, we propose to develop and validate a highly efficient and accurate computational strategy for these systems.  It is our firm belief that only with a more accurate computational multiscale strategy that permits the reliable investigation of reactions on strongly correlated reducible oxide surfaces and metal clusters, will it be possible to truly understand the nature of the active sites, the origin of catalytic activity, and the reaction mechanism at the TPB under reaction conditions.  As a model system for our computational study, we investigate the water-gas shift (WGS) reaction on titania and ceria supported mono- and bimetallic clusters of Au, Pt, and Pd.

References:
"Modeling the noble metal/TiO2 (110) interface with hydrid DFT functionals: A periodic electrostatic embedded cluster model study," S. C. Ammal, A. Heyden, J. Chem. Phys. 133, 164703 (2010).

Science Based Nano-Structure Design and Synthesis of Heterogeneous Functional Materials for Energy Systems (DE-SC0001061)
Our primary task within this "HeteroFoam" EFRC is the rational design of sulfur and carbon tolerant anode materials for solid oxide fuel cells.  In particular, we are interested in doped perovskite and double perovskite materials.

Fuel Flexible Advanced Power for Portable Applications (W91CRB-10-1-0007)
Our primary task within this DARPA project is the rational design and screening of sulfur and carbon tolerant reforming catalysts for JP-8 into hydrogen and CO.

Rational Design of Selective Hydrodeoxygenation Catalysts for Organic Acids and Esters