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Consortium for Computational Physics and Chemistry

A research collaboration of national laboratories for the U.S. DOE Bioenergy Technologies Office

New: Bioenergy Technologies Office High Performance Computing on Summit available for national laboratory users (see user call).

Optimization of Catalyst Architecture (Structural Design)

Understanding and controlling diffusion of reactants and products throughout porous catalyst particles are important aspects of optimizing heterogeneous catalytic systems. These transport phenomena are tightly coupled to chemical reaction kinetics, and collectively have a significant impact on the effective yield, selectivity, and activity lifetime delivered by catalytic process.

We have developed methods that use multimodal imaging and characterization data to construct detailed catalyst architecture models to enable high-fidelity simulations of coupled reaction/diffusion processes in a variety of catalytic systems. These models de-couple transport effects from intrinsic reaction kinetics, and as such are particularly useful for investigating impacts of tunable catalyst properties such as particle size, shape, and porosity.

Compositional Design

Compositional design of the catalyst drives the reactivity and functionality of the system. We have developed capabilities using a variety of atomic and molecular scale techniques. For example, in the below figure we have use thermochemistry to predict the reconstruction of a RuSn catalyst due to the poisoning on nickel into the system.

Catalyst activity - turning knobs on the reaction

A fundamental understanding of catalyst activity is one of the first requests of experimental partners. We have pioneered tools to investigate the co-adsorption of key reactors under real-world process conditions. Using this information, we can provide experimental collaborators with experimental regions to explore in order to control (or change) the observed chemistry.

Investigating reaction dynamics of complex catalytic systems

For many catalytic systems, detailed reaction mechanisms are neither available, nor are they easy to generate. To capture the complex chemistry occurring during catalysis, we have adopted a ReaxFF molecular dynamics simulation approach that allows us to interrogate the chemistry without a priori knowledge of the mechanism. This allows us to identify key intermediates and products that can be experimentally tested to further our understanding of the process.



The CCPC is an enabling project in the ChemCatBio consortium


ChemCatBio is part of DOE’s Energy Materials Network


Feedstock-Conversion Interface Consortium


Bioprocessing Separations Consortium

U.S. DOE Bioenergy Technologies Office

Billion Ton Report
2016 Billion-Ton Report: Advancing Domestic Resources for a Thriving Bioeconomy

NREL Thermal and Catalytic Process Development Unit
Home to thermochemical reactors and pilot plants that CCPC models

PNNL Bioproducts, Sciences, and Engineering Laboratory
Home to upgrading reactors and pilot plants that CCPC models

Open source code and tools

Computational models and functions developed by consortium members.

Surface Phase Explorer
Create interactive and downloadable surface phase diagrams from ab initio data.