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

Abstract

Benchmarking is a community-based and (preferably) community-driven activity involving consensusbased 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.

Surface‐supported cluster catalysis: Ensembles of metastable states run the show

“…In this section, we discuss the methods and models that are mainly being used in the nanocluster catalysis community, and emphasize why we need to be careful when using some of these models to describe the catalytic properties when the catalytic interface is so dynamic. It is clear that finding the correlation between catalyst morphology and catalytic performance is essential to designing new catalysts with enhanced efficiency . Hence, a major tool is global optimization, already discussed above, to be used for the finding of both the global and the accessible local minima of cluster catalysts.…”

Ligand-Exchange-Induced Growth of an Atomically Precise Cu29 Nanocluster from a Smaller Cluster

“…In fact, to our knowledge, only two such complexes are known, namely, [(Cp*AlCu) 6 H 4 ] and [Cu 25 H 22 (PPh 3 ) 12 ]Cl (1). [14][15] Herein, we describe the synthesis and structural characterization of the largest copper superatom known to-date, namely, the novel Cu 29 nanocluster, [Cu 29 Cl 4 H 22 (Ph 2 phen) 12 ]Cl (2). This material was generated via an unprecedented cluster growth mechanism, involving ligand exchange at room temperature, followed by CuCl monomer dissociation and capture by a previously assembled Cu 25 core.…”

The new breed of cutting-edge catalysts

“…The pace of innovation is such that even the experts are struggling to keep up, says Scott, who leads the US Department of Energy's efforts to develop benchmarks for the new catalysts' performance 1 . "We need to make sure we are advancing the science that's most efficient, " she says.…”