文章基本信息

标题：A Data-Driven Framework for the Accelerated Discovery of CO2 Reduction Electrocatalysts
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作者：Ali Malek ; Qianpu Wang ; Stefan Baumann 等
期刊名称：Frontiers in Energy Research
电子版ISSN：2296-598X
出版年度：2021
卷号：9
DOI：10.3389/fenrg.2021.609070
语种：English
出版社：Frontiers Media S.A.
摘要：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.