Research Program 3. Energy-Efficient Device Development and Seamless Catalyst–Reactor Integration

Background

Electrochemical reactors are central to electrified chemical manufacturing, bridging catalyst innovation with scalable production. Despite advances in catalytic materials, their translation to practical reactor environments remains limited, and the efficiency, selectivity, and durability required for industrial deployment are not yet achieved. Key challenges including mass transport limitations, poorly controlled reaction environments, and insufficient integration of catalysts with electrodes and electrolytes hinder performance and scalability. At the same time, the vast reactor design space, spanning flow geometries, electrode architectures, and operating conditions, remains largely unexplored due to reliance on slow, trial-and-error optimization. Addressing these challenges requires new strategies that accelerate reactor prototyping, establish predictive relationships between design parameters and performance, and integrate catalyst and reactor development within a unified framework. Data-driven, high-throughput approaches enabled by advances in computation and AI will be critical to transforming electrochemical reactors into rationally engineered platforms for scalable and sustainable manufacturing.

Goals

Our goal is to design and optimize high-throughput electrochemical reactors for scalable bond formation (e.g., C–N coupling) and to establish a closed-loop, data-driven framework that integrates high-throughput experimentation with AI-guided optimization. This approach will uncover design principles, enable systematic exploration of reactor design space, and achieve seamless catalyst–reactor integration for enhanced performance and scalability.

High-throughput reactor tests for building AI models that further accelerate catalyst discovery

Related Publication

Huang, J.; Sementa, L.; Liu, Z.; Barcaro, G.; Feng, M.; Liu, E.; Jiao, L.; Xu, M.; Leshchev, D.; Lee, S.-J.; Li, M.; Wan, C.; Zhu, E.; Liu, Y.; Peng, B.; Duan, X.; Goddard, W. A.*; Fortunelli, A.*; Jia, Q.*; Huang, Y.* Experimental Sabatier plot for predictive design of active and stable Pt-alloy oxygen reduction reaction catalysts. Nat. Catal. 2022, 5, 513-523

Experimental volcano plot for catalyst prediction and design through XAS characterizations

Huang, J.†; Tsai, Y.-H.†; Zheng, S.; Zhang, A.; Wang, S.; Pu, H.; Peng, B.; Liu, Z.; Hsiao, T.; Ma, C.; Li, B.; Wang, M.; Huang, Y.* Synthesis of PtCo nanotwinned catalysts via laser ablation. Nano Res., 2025, 18(12): 94908136