The Chemical Catalysis for Bioenergy consortium (ChemCatBio) aims to accelerate catalyst discovery and maturation by providing resources to catalyst developers. Among those resources are the free and public tools CatCost, a catalyst cost estimation tool, and the Catalyst Property Database (CPD), a searchable data resource. CatCost: The methods and costs of industrial catalyst synthesis occupy a very different world from that of laboratory catalysis research. CatCost is designed to make it easy for catalyst researchers to quantify the cost of producting their catalytic materials at industrial scale, even if they do not have technoeconomic analysis experience. It includes process equipment and synthesis step libraries, process templates, flexible analysis tools, and powerful visualizations. Based in the techniques used for industrial cost estimation, it is focused on pre-commercial materials for which there is often limited price information. A major update was released last year. CPD: When data—such as computed reaction energetics—is used in catalyst design, it is almost always generated by the researchers seeking to use it, even if similar data has been published previously. The CPD aims to make it much easier to share, analyze, and reuse data, reducing duplication of effort and unlocking advanced data science applications in catalysis. The CPD currently contains DFT-computed adsorption energies for intermediates on catalytic surfaces. Major expansions and updates are in progress, including an overhauled UI, new features such as the ability to interconvert reference species, a catalyst deactivation resource, and new data types including experimental data. This presentation will describe the motivations, development, features, and future outlook for CatCost and the CPD. Exemplary use cases will be described, such as the application of CatCost to catalytic fast pyrolysis catalysts and the flow synthesis of nanoparticles, as well as the use of the CPD to study catalyst deactivation mitigation.

Accelerating catalyst discovery and development using free tools: CatCost and the catalyst property database

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ACS Fall 2022

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