A research collaboration of national laboratories for the U.S. DOE Bioenergy Technologies Office
DFT is among the core CCPC capabilities tied to improved catalyst design. It allows us to compute adsorption energies, assess vibrational spectra, identify equilibrium surface composition under relevant conditions, determine kinetic parameters along proposed reaction mechanisms and provide trends in reactivity. Through the use of periodic and cluster calculations, we are able to capture the complexity of faceted and site-specific materials, including zeolites, metals, metal oxides, carbides and their interfaces.
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
Computational models and functions developed by consortium members.
Surface Phase Explorer
Create interactive and downloadable surface phase diagrams from ab initio data.