Tools for Accelerating Catalyst Development
To aid the catalysis and bioenergy communities in overcoming catalysis challenges for conversion of biomass and waste feedstocks, ChemCatBio offers the following interactive tools.
Catalyst Property Database
As a virtual library designed to make catalyst data easier to find and utilize, the Catalyst Property Database (CPD) can reduce the time required to perform literature searches on previously computed catalytic pathways and intermediates by providing data in a central, searchable location. The CPD currently contains DFT-computed adsorption energies for surface species in catalytic reactions. As a result, the tool can accelerate discovery of catalyst descriptor and property correlations that are a common bottleneck in predictive approaches to catalyst research and development.
This catalyst cost estimate tool is designed to reduce cost uncertainty for catalytic materials that are critical for production of commodity chemicals and fuels, simultaneously empowering researchers to make better research and development decisions, particularly those without access to quality costing expertise and resources. CatCost™ provides insight on pre-commercial catalysts, including meaningful cost comparisons between materials and the identification of problem materials/steps for further research, as well as sensitivity/risk analysis to aid commercialization of new catalysts and processes.
- Raw materials pricing: Libraries of common chemicals, guidance for obtaining bulk quotes, and methods for extrapolating from lab-scale prices to bulk
- End-of-life catalyst salvage: Prices and logic to determine recovery value of metals content
- Capital production costs: Equipment pricing correlations and factors for related costs (e.g., piping, installation, buildings, and land)
- Operating production costs: Detailed labor estimation from equipment and factors for related costs (e.g., supervisory labor, maintenance, and laboratory)
- Ease-of-use features: Automated unit conversions, built-in price indices, sophisticated lookup functions, and model completion checks.
Surface Phase Explorer
Understanding the coadsorption of two species on a surface requires the exploration of phase diagrams. To facilitate exploration, this web tool creates interactive and downloadable phase diagrams from ab initio data. With Surface Phase Explorer it is possible to create surface ab initio phase diagrams for single species adsorbing to a surface as well as coadsorption of two species to a surface, and visualize the Wulff Construction of the surface at any temperature and pressure. The entire temperature and pressure range for all adsorbates can be explored using interactive and downloadable charts.