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 language | English |
|---|---|
| Pages (from-to) | 2590-2602 |
| Number of pages | 13 |
| Journal | ACS Catalysis |
| Volume | 6 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Apr 1 2016 |
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Keywords
- benchmarking
- catalytic performance
- computational catalysis
- electrocatalysis
- heterogeneous catalysis
- molecular catalysis
ASJC Scopus subject areas
- Catalysis
Cite this
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 journal › Article
}
TY - JOUR
T1 - Toward Benchmarking in Catalysis Science
T2 - Best Practices, Challenges, and Opportunities
AU - Bligaard, Thomas
AU - Bullock, R Morris
AU - Campbell, Charles T.
AU - Chen, Jingguang G.
AU - Gates, Bruce C.
AU - Gorte, Raymond J.
AU - Jones, Christopher W.
AU - Jones, William D.
AU - Kitchin, John R.
AU - Scott, Susannah L.
PY - 2016/4/1
Y1 - 2016/4/1
N2 - 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.
AB - 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.
KW - benchmarking
KW - catalytic performance
KW - computational catalysis
KW - electrocatalysis
KW - heterogeneous catalysis
KW - molecular catalysis
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U2 - 10.1021/acscatal.6b00183
DO - 10.1021/acscatal.6b00183
M3 - Article
VL - 6
SP - 2590
EP - 2602
JO - ACS Catalysis
JF - ACS Catalysis
SN - 2155-5435
IS - 4
ER -