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Best Practices, Challenges, And Opportunities For Benchmarking In Catalysis Science

Reny Yuong

Benchmarking is a community-based and (ideally) community-driven activity that involves consensus-based judgments about how to create repeatable, fair, and meaningful assessments. Activity, selectivity, and the deactivation profile are significant catalytic performance measures in catalysis science, allowing comparisons between new and established catalysts. To ensure that the full value of research data may be realised, benchmarking also necessitates meticulous documenting, archiving, and sharing of methodologies and measurements. Beyond these objectives, benchmarking offers unique potential to deepen and accelerate our understanding of complicated chemical systems by combining and comparing experimental data from a variety of in situ and operando approaches with theoretical insights generated from model system computations. The origins and applications of benchmarking in computational catalysis, heterogeneous catalysis, molecular catalysis, and electrocatalysis are discussed in this Perspective. It also covers the opportunities and challenges that these areas may face in the future.