Recommendations for Improving Rigor and Reproducibility in Site Specific Characterization: Article No. 115451

Cody Wrasman, Alexis Bell, Bert Chandler, James Harris, Stephanie Kwon, Madelyn Ball, Siddarth Krishna, Sheima Khatib, Praveen Bollini, Yuriy Roman-Leshkov, Andrew "Bean" Getsoian, Robert Weber, Johannes Lercher, Dongxia Liu, Daniel Resasco, Jason Bates, Jacklyn Hall, Edgard Lebron-Rodriguez, Laura Paz Herrera, Justin NotesteinJosh Schaidle

Research output: Contribution to journalArticlepeer-review

1 Scopus Citations


Heterogeneous catalysis is driven by the interaction of reactant molecules and the catalyst surface. The locus of this interaction as well as the surrounding ensemble of atoms is referred to as the catalyst active site. Active site characterization attempts to distinguish active catalytic sites from inactive surface sites, to elucidate the structural and chemical nature of active sites, and to quantify active site concentration. Numerous techniques have been demonstrated to provide compositional and structural information about the active sites within a catalyst. However, each technique has its own limitations and experimental pitfalls that can lead to data misinterpretation or irreproducible results. This work aims to provide an overview of the types of data that can be collected, to outline common experimental challenges and how to avoid them, and to assemble relevant references for the most used active site characterization techniques. More broadly, we aim to outline best practices for researchers to collect, interpret, and report active site characterization data in a way that provides the most benefit to the broader catalysis community. Increasing the rigor and reproducibility of active site characterization offers a strategy to better link properties with catalytic performance and to enable the community to develop consensus concerning these relationships.
Original languageAmerican English
Number of pages12
JournalJournal of Catalysis
StatePublished - 2024

NREL Publication Number

  • NREL/JA-5100-88017


  • active site characterization
  • heterogeneous catalysis
  • reproducibility


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