BETO 2021 Peer Review - ChemCatBio Data Hub 2.6.2.500

Conference · Wed Mar 17 00:00:00 EDT 2021

OSTI ID:1772961

Van Allsburg, Kurt

The goal of the ChemCatBio DataHub project is to accelerate the catalyst and process development cycle by developing transformational tools for prediction and collaboration in catalyst R&D. The project is currently focused on the development of the Catalyst Property Database (CPD), a free and public resource released in September 2020. The CPD was designed in response to the observation that 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. One barrier to data reuse that results in this duplication of effort is the difficult process of finding and applying published data, which can be slow, error-prone, and manual. The CPD seeks to overcome these challenges by creating a centralized, searchable database of quality catalyst property data. At present, the CPD contains computed adsorption energies for intermediates along catalytic pathways. During FY21 and FY22, development of the CPD continues with a focus on external users and meeting their requirements. A batch upload capability, training and curation procedures, user interviews, and a demonstration of the CPD's utility in accelerating catalyst research are planned. Overall, the Data Hub project and CPD aim to reduce the time and cost of catalyst research by harnessing the power of data in catalyst discovery.

• Research Organization: National Renewable Energy Laboratory (NREL), Golden, CO (United States)
• Sponsoring Organization: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (EE-3B)
• DOE Contract Number: AC36-08GO28308
• OSTI ID: 1772961
• Report Number(s): NREL/PR-5100-79303; MainId:33529; UUID:c44185a3-9720-4fc7-b7fc-ebb82b35fd02; MainAdminID:19815
• Conference Information: Presented at the U.S. Department of Energy's Bioenergy Technologies Office (BETO) 2021 Project Peer Review, 8-12, 15-16, and 22-26 March 2021
• Country of Publication: United States
• Language: English

Related Subjects

29 ENERGY PLANNING, POLICY, AND ECONOMY
catalyst
Catalyst Property Database
process development cycle