BETO 2021 Peer Review - Electrocatalytic CO2 Utilization

Research output: NRELPresentation

Abstract

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 to advance the state of the art for application of computational data. When computational 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.
Original languageAmerican English
Number of pages22
StatePublished - 2021

Publication series

NamePresented 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

NREL Publication Number

  • NREL/PR-5100-79291

Keywords

  • Catalyst Property Database
  • computational data
  • computed reaction energetics

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