Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities

被引：219

作者：

Bligaard, Thomas ^{[1
]}

Bullock, R. Morris ^{[2
]}

Campbell, Charles T. ^{[3
]}

Chen, Jingguang G. ^{[4
,5
]}

Gates, Bruce C. ^{[6
]}

Gorte, Raymond J. ^{[7
]}

Jones, Christopher W. ^{[8
]}

Jones, William D. ^{[9
]}

Kitchin, John R. ^{[10
]}

Scott, Susannah L. ^{[11
]}

机构：

[1] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, Menlo Pk, CA 94025 USA

[2] Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Richland, WA 99352 USA

[3] Univ Washington, Dept Chem, Box 351700, Seattle, WA 98195 USA

[4] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA

[5] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA

[6] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA

[7] Univ Penn, Dept Chem & Biomol Engn, Philadelphia, PA 19104 USA

[8] Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr NW, Atlanta, GA 30332 USA

[9] Univ Rochester, Dept Chem, Rochester, NY 14627 USA

[10] Carnegie Mellon Univ, Dept Chem Engn, 5000 Forbes Ave, Pittsburgh, PA 15213 USA

[11] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA

来源：

ACS CATALYSIS | 2016年 / 6卷 / 04期

关键词：

benchmarking; catalytic performance; computational catalysis; heterogeneous catalysis; molecular catalysis; electrocatalysis; DENSITY-FUNCTIONAL THEORY; ELECTROCATALYSTS; HYDROGEN; METHYLTRIOXORHENIUM; DEFINITIONS; ACTIVATION; MOLECULES; MECHANISM; ENERGIES; DESIGN;

D O I：

10.1021/acscatal.6b00183

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：2590 / 2602

页数：13

共 92 条

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