New database aims to accelerate electrocatalyst development through atomic-scale insights

A new open-source electrocatalysis database, developed by the National Renewable Energy Laboratory (NREL) and partners, aims to enhance the development of electrocatalysts for sustainable fuel and chemical production. Known as BEAST DB, it provides atomic-scale insights into catalytic reactions, helping researchers explore and improve catalyst performance. The database addresses deficiencies in existing density functional theory methods by offering standardized baseline results, facilitating comparisons and advancements. It includes data on over 24,000 molecule-catalyst combinations, promoting machine learning models for new catalyst design and decarbonization efforts.

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