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Title: Toward benchmarking in catalysis science: Best practices, challenges, and opportunities

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. As a result, it also discusses opportunities and challenges for future developments in these fields.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [5] ;  [6] ;  [7] ;  [8] ;  [9] ;  [10]
  1. SLAC National Accelerator Lab., Menlo Park, CA (United States)
  2. Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
  3. Univ. of Washington, Seattle, WA (United States)
  4. Columbia Univ., New York, NY (United States); Brookhaven National Lab. (BNL), Upton, NY (United States)
  5. Univ. of California, Davis, CA (United States)
  6. Univ. of Pennsylvania, Philadelphia, PA (United States)
  7. Georgia Inst. of Technology, Atlanta, GA (United States)
  8. Univ. of Rochester, Rochester, NY (United States)
  9. Carnegie Mellon Univ., Pittsburgh, PA (United States)
  10. Univ. of California, Santa Barbara, CA (United States)
Publication Date:
OSTI Identifier:
1243133
Report Number(s):
BNL-112274-2016-JA; PNNL-SA-116548
Journal ID: ISSN 2155-5435
Grant/Contract Number:
AC02-76SF00515; SC00112704; AC05-76RL01830
Type:
Published Article
Journal Name:
ACS Catalysis
Additional Journal Information:
Journal Volume: 6; Journal Issue: 4; Journal ID: ISSN 2155-5435
Publisher:
American Chemical Society (ACS)
Research Org:
SLAC National Accelerator Lab., Menlo Park, CA (United States); Brookhaven National Laboratory (BNL), Upton, NY (United States); Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; benchmarking; catalytic performance; computational catalysis; heterogeneous catalysis; molecular catalysis; electrocatalysis