Autoammonia: A Decentralized Self Driving Platform for Catalyst-Electrolyte Co-Optimization in Nitrate-to-Ammonia Reduction

Adrián Pinilla-Sánchez^a, Han Hao^b^,^c^,^d, Shi Xuan Leong^c^,^j, Yang Cao^b^,^c^,^d, Sergio Pablo-García^b^,^c^,^d, Alán Aspuru-Guzik^b^,^c^,^d^,^e^,^f^,^g^,^h^,ⁱ, F. Pelayo García de Arquer^a

^aICFO - Institut de Ciencies Fotoniques, The Barcelona Institute of Science and Technology, Castelldefels (Barcelona) 08860, Spain

^bDepartment of Computer Science, University of Toronto, Sandford Fleming Building, 10 King's College Road, ON M5S 3G4, Toronto, Canada.

^cDepartment of Chemistry, University of Toronto, Lash Miller Chemical Laboratories, 80 St. George Street, ON M5S 3H6, Toronto, Canada

^dAcceleration Consortium, 80 St George St, M5S 3H6, Toronto, Canada

^eVector Institute for Artificial Intelligence, 661 University Ave. Suite 710, ON M5G 1M1, Toronto, Canada

^fDepartment of Materials Science & Engineering, University of Toronto, 184 College St., M5S 3E4, Toronto, Canada

^gDepartment of Chemical Engineering & Applied Chemistry, University of Toronto, 200 College St., ON M5S 3E5, Toronto, Canada

^hLebovic Fellow, Canadian Institute for Advanced Research (CIFAR), 661 University Ave., M5G 1M1, Toronto, Canada

ⁱNVIDIA, 431 King St W #6th, M5V 1K4, Toronto, Canada

^jSchool of Chemistry, Chemical Engineering and Biotechnology, Nanyang Technological University, Singapore, Singapore

Proceedings of MATSUS Spring 2026 Conference (MATSUSSpring26)

I4 Digital Discovery: From Energy Materials to Devices

Barcelona, Spain, 2026 March 23rd - 27th

Organizers: Shoichi Matsuda and Magda Titirici

Oral, Adrián Pinilla-Sánchez, presentation 624
DOI: https://doi.org/10.29363/nanoge.matsusspring.2026.624
Publication date: 15th December 2025

Controlling the solid-liquid interface and understanding catalyst-electrolyte interactions are central challenges for the rational design of electrocatalysts, particularly for the nitrate reduction reaction (NO₃RR) to ammonia under realistic wastewater conditions where diverse coexisting ions strongly impact activity and stability. In this work, a decentralized self‑driving laboratory (SDL) is established between the University of Toronto and ICFO to autonomously explore the combined space of catalyst and electrolyte compositions for NO₃RR. The platform integrates in situ catalyst fabrication with programmable compositional gradients, high‑throughput electrochemical screening in electrolytes of controlled multi‑ion composition, and automated analysis of nitrate‑to‑ammonia performance. A Bayesian optimization engine closes the loop by iteratively proposing new catalyst formulations conditioned on the specific electrolyte matrix, enabling the system to self‑optimize catalyst composition for a given wastewater‑relevant environment. This approach provides a general framework to disentangle and exploit catalyst-electrolyte interactions, enabling accelerated optimization of both catalyst composition and electrolyte formulation, and supporting decentralized strategies for electrocatalyst development that can be extended to other electrolyte‑engineered systems.

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