Addressing Rigor and Reproducibility in Heterogeneous, Thermal Catalysis

The project supports a workshop addressing the rigor and reproducibility of research conducted in heterogeneous thermal catalysis. The workshop is led by Dr. Neil Schweitzer of Northwestern University, with co-organizers Rajamani Gounder (Purdue University), and Robert Rioux (Penn State University).

Experts from academe, industry, U.S. funding agencies and national laboratories, and the international catalysis research community will convene in both virtual and in-person sessions to assess the state of catalysis research methodology and identify actionable opportunities for coordinating rigorous and reproducible practices across the broader catalysis research community. Participants include an inclusive and diverse group of attendees including students, early-career researchers, and senior-level technical experts.

Both short- and long-term objectives will be addressed covering 5 topic areas: 1) Standardized reporting in literature/proposals, 2) Developing benchmarking standards, 3) Producing training media and workshops, 4) Establishing a database of experimental data, and 5) Forming a network of testing labs. The workshop features a novel three-phase series of virtual sessions that will surround an in-person session of roughly 70 participants to be held at the Big Ten (B1G) Conference Center in Rosemont, Illinois (July 21 and July 22, 2022).

Products and outcomes of the workshop will first consist of a workshop report followed by one or more journal articles summarizing best practices that researchers can use to benchmark, validate, and reproduce data in specific sub-fields of thermal catalysis.

Heterogeneous thermal catalysis has long served as the bedrock of fuels and chemicals manufacturing. Complexity and variability spanning the entire breadth of catalyst materials properties, synthesis methods, characterization techniques, and evaluation procedures, has focused attention on the need to establish community-accepted practices for ensuring high-quality, benchmarked, and reproducible data.

In addition, urgency around the transition to clean energy and greenhouse gas reduction has incentivized interdisciplinary, convergent, and translational approaches to catalysis research in recent years. Research engineers and scientists with expertise cutting broadly across materials, chemical synthesis, interfacial science, spectroscopic methods, and methods of data science and computational simulation, all bring welcome perspectives to catalysis research, but often with little awareness of the complexity of catalytic systems, especially in the working environment.

Thus, mechanisms are needed to improve rigor and reproducibility (R&R) in experimental measurements to ensure alignment of the broader research community with a common core of practices specific to the realization of high-quality catalysis research. Similarly, the field is moving rapidly toward computational and data-science driven catalyst design, but successful implementation of such predictive tools hinges on model training and validation rooted in rigorously obtained and reproducible experimental data bases benchmarked to common specifications.

Following the in-person session, specific sub-groups of workshop leaders and participants will be formed to pursue additional projects, including the development of online training material and content reflecting the best practices in catalysis research to improve rigor and reproducibility, the creation and maintenance of a public database of catalysis data, and the implementation of testing laboratory facilities that can be used by researchers to benchmark or validate their data. Emphasis will be placed on including early-career researchers in all phases of the workshop, to build appreciation of best practices, while also providing recommendations to those engaged in setting standards and practices for review of both grant proposals and journal article submissions.

This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.