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DOE OSTI · 3374105

Accelerating catalytic advancements through the precision of high-throughput experiments & calculations

Vitillo, Jenny G. [Univ. degli Studi Dell'Insubria (Italy)] (ORCID:0000000262132039)·Aspuru-Guzik, Alán [Univ. of Toronto, ON (Canada); Acceleration Consortium, Toronto, ON (Canada); Vector Inst. for Artificial Intelligence, Toronto, ON (Canada)' Canadian Inst. for Advanced Research (CIFAR), Toronto, ON (Canada); NVIDIA, Toronto, ON (Canada)] (ORCID:0000000282774434)·Doskocil, Eric [Applied Sciences & Technology, Chicago, IL (United States)]·Farha, Omar K. [Northwestern Univ., Evanston, IL (United States)] (ORCID:0000000299049845)·Islamoglu, Timur [UL Research Institutes, Skokie, IL (United States)] (ORCID:0000000336889158)·Kulik, Heather J. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)] (ORCID:0000000193420191)·Margl, Peter M. [Dow, Inc., Midland, MI (United States)] (ORCID:0009000184297336)·Miller, Stuart [UL Research Institutes, Skokie, IL (United States)] (ORCID:0000000316011735)·Reddel, Jordan [Dow, Inc., Midland, MI (United States)] (ORCID:0009000865306488)·Singh, Aayush R. [SandboxAQ, Palo Alto, CA (United States)] (ORCID:0000000304429691)·Bernales, Varinia [Univ. of Toronto, ON (Canada); Acceleration Consortium, Toronto, ON (Canada); UL Research Institutes, Skokie, IL (United States)] (ORCID:0000000284467956)
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Abstract

The growing demand for energy-efficient processes to support a sustainable future drives the need for research to rapidly explore chemical and material space through accelerated catalyst discovery initiatives. Recent breakthroughs in high-throughput experimental and computational methods are transforming the catalysis field, surpassing traditional approaches to manipulating variables in catalytic processes. Key advancements in innovation include the integration of machine learning for efficient catalyst screening, high-throughput experimentation, data-driven methodologies employing comprehensive databases, and in situ and in operando techniques for realistic observations. This progress has undoubtedly been intertwined with a collaborative framework across disciplines, reshaping catalyst discovery methods in both industry and academia. This Opinion article presents a multifaceted perspective from coauthors with expertise spanning various stages of the Technology Readiness Level spectrum, highlighting both opportunities and persistent challenges in integrating computational and experimental approaches in catalysis. These challenges span from obtaining high-quality experimental data, scaling simulations to industrially relevant materials and process conditions to navigating the complexity and predictive accuracy of computational models.

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Vitillo, Jenny G. [Univ. degli Studi Dell'Insubria (Italy)] (ORCID:0000000262132039), Aspuru-Guzik, Alán [Univ. of Toronto, ON (Canada); Acceleration Consortium, Toronto, ON (Canada); Vector Inst. for Artificial Intelligence, Toronto, ON (Canada)' Canadian Inst. for Advanced Research (CIFAR), Toronto, ON (Canada); NVIDIA, Toronto, ON (Canada)] (ORCID:0000000282774434), Doskocil, Eric [Applied Sciences & Technology, Chicago, IL (United States)], Farha, Omar K. [Northwestern Univ., Evanston, IL (United States)] (ORCID:0000000299049845), Islamoglu, Timur [UL Research Institutes, Skokie, IL (United States)] (ORCID:0000000336889158), Kulik, Heather J. [Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)] (ORCID:0000000193420191), Margl, Peter M. [Dow, Inc., Midland, MI (United States)] (ORCID:0009000184297336), Miller, Stuart [UL Research Institutes, Skokie, IL (United States)] (ORCID:0000000316011735), Reddel, Jordan [Dow, Inc., Midland, MI (United States)] (ORCID:0009000865306488), Singh, Aayush R. [SandboxAQ, Palo Alto, CA (United States)] (ORCID:0000000304429691), Bernales, Varinia [Univ. of Toronto, ON (Canada); Acceleration Consortium, Toronto, ON (Canada); UL Research Institutes, Skokie, IL (United States)] (ORCID:0000000284467956). 2026-01-28. Accelerating catalytic advancements through the precision of high-throughput experiments & calculations. https://doi.org/10.1039/d5dd00524h

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