A Data-Driven Framework for the Accelerated Discovery of CO2 Reduction Electrocatalysts

Frontiers in Energy Research, vol. 9

Abstract

Searching for next-generation electrocatalyst materials for electrochemical energy technologies is a time-consuming and expensive process, even if it is enabled by high-throughput experimentation and extensive first-principle calculations. In particular, the development of more active, selective and stable electrocatalysts for the CO2 reduction reaction remains tedious and challenging. Here, we introduce a material recommendation and screening framework, and demonstrate its capabilities for certain classes of electrocatalyst materials for low or high-temperature CO2 reduction. The framework utilizes high-level technical targets, advanced data extraction, and categorization paths, and it recommends the most viable materials identified using data analytics and property-matching algorithms. Results reveal relevant correlations that govern catalyst performance under low and high-temperature conditions.

Authors 6

1. Ali Malek

   National Research Council Canada

   Affiliation as printed

   NRC Energy, Mining and Environment(EME), Vancouver, BC, Canada

2. Qianpu Wang

   National Research Council Canada

   Affiliation as printed

   NRC Energy, Mining and Environment(EME), Vancouver, BC, Canada

3. Stefan Baumann

   Forschungszentrum Jülich

   Affiliation as printed

   Institute of Energy and Climate Research, IEK-1: Materials Synthesis and Processing, Forschungszentrum Jülich, Jülich, Germany

4. Olivier Guillon

   Forschungszentrum Jülich · Jülich Aachen Research Alliance

   Affiliation as printed

   Institute of Energy and Climate Research, IEK-1: Materials Synthesis and Processing, Forschungszentrum Jülich, Jülich, Germany

   Jülich Aachen Research Alliance: JARA-Energy, Jülich, Germany

5. Michael Hermann Eikerling Aachen Chair of Theory and Computation of Energy Materials Division of Materials Science and Engineering

   Forschungszentrum Jülich · Jülich Aachen Research Alliance · RWTH Aachen University

   Affiliation as printed

   Chair of Theory and Computation of Energy Materials, Division of Materials Science and Engineering, RWTH Aachen University, Aachen, Germany

   Institute of Energy and Climate Research, IEK-13: Theory and Computation of Energy Materials, Forschungszentrum Jülich, Jülich, Germany

   Jülich Aachen Research Alliance: JARA-Energy, Jülich, Germany

6. Kourosh Malek corresponding

   Forschungszentrum Jülich · National Research Council Canada

   Affiliation as printed

   Institute of Energy and Climate Research, IEK-13: Theory and Computation of Energy Materials, Forschungszentrum Jülich, Jülich, Germany

   NRC Energy, Mining and Environment(EME), Vancouver, BC, Canada