Toward Benchmarking in Catalysis Science

Best Practices, Challenges, and Opportunities

Thomas Bligaard, R Morris Bullock, Charles T. Campbell, Jingguang G. Chen, Bruce C. Gates, Raymond J. Gorte, Christopher W. Jones, William D. Jones, John R. Kitchin, Susannah L. Scott

Research output: Contribution to journalArticle

59 Citations (Scopus)

Abstract

Benchmarking is a community-based and (preferably) community-driven activity involving consensus-based decisions on how to make reproducible, fair, and relevant assessments. In catalysis science, important catalyst performance metrics include activity, selectivity, and the deactivation profile, which enable comparisons between new and standard catalysts. Benchmarking also requires careful documentation, archiving, and sharing of methods and measurements, to ensure that the full value of research data can be realized. Beyond these goals, benchmarking presents unique opportunities to advance and accelerate understanding of complex reaction systems by combining and comparing experimental information from multiple, in situ and operando techniques with theoretical insights derived from calculations characterizing model systems. This Perspective describes the origins and uses of benchmarking and its applications in computational catalysis, heterogeneous catalysis, molecular catalysis, and electrocatalysis. It also discusses opportunities and challenges for future developments in these fields.

Original languageEnglish
Pages (from-to)2590-2602
Number of pages13
JournalACS Catalysis
Volume6
Issue number4
DOIs
Publication statusPublished - Apr 1 2016

Fingerprint

Benchmarking
Catalysis
Electrocatalysis
Catalysts
Catalyst selectivity
Catalyst activity

Keywords

  • benchmarking
  • catalytic performance
  • computational catalysis
  • electrocatalysis
  • heterogeneous catalysis
  • molecular catalysis

ASJC Scopus subject areas

  • Catalysis

Cite this

Bligaard, T., Bullock, R. M., Campbell, C. T., Chen, J. G., Gates, B. C., Gorte, R. J., ... Scott, S. L. (2016). Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities. ACS Catalysis, 6(4), 2590-2602. https://doi.org/10.1021/acscatal.6b00183

Toward Benchmarking in Catalysis Science : Best Practices, Challenges, and Opportunities. / Bligaard, Thomas; Bullock, R Morris; Campbell, Charles T.; Chen, Jingguang G.; Gates, Bruce C.; Gorte, Raymond J.; Jones, Christopher W.; Jones, William D.; Kitchin, John R.; Scott, Susannah L.

In: ACS Catalysis, Vol. 6, No. 4, 01.04.2016, p. 2590-2602.

Research output: Contribution to journalArticle

Bligaard, T, Bullock, RM, Campbell, CT, Chen, JG, Gates, BC, Gorte, RJ, Jones, CW, Jones, WD, Kitchin, JR & Scott, SL 2016, 'Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities', ACS Catalysis, vol. 6, no. 4, pp. 2590-2602. https://doi.org/10.1021/acscatal.6b00183
Bligaard, Thomas ; Bullock, R Morris ; Campbell, Charles T. ; Chen, Jingguang G. ; Gates, Bruce C. ; Gorte, Raymond J. ; Jones, Christopher W. ; Jones, William D. ; Kitchin, John R. ; Scott, Susannah L. / Toward Benchmarking in Catalysis Science : Best Practices, Challenges, and Opportunities. In: ACS Catalysis. 2016 ; Vol. 6, No. 4. pp. 2590-2602.
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