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Accelerated quantification of photolytic hydrogen using multi-fidelity Bayesian optimization and automation

Project description

Fast-tracking the photolysis process to optimise hydrogen yield

Green hydrogen is a promising eco-friendly substitute for fossil fuels in many industries. It can be produced through photocatalytic water splitting using various inorganic, noble or nano-covalent organic frameworks as (photo)catalysts. However, to optimise hydrogen yield, numerous factors must be considered, such as co-catalyst selection, catalyst-to-co-catalyst ratios, and suitable pH and viscosity levels. Manually testing multiple combinations of parameters is time-consuming, while self-driving laboratories can leverage advanced robotics, computational power and AI to achieve results much faster. Supported by the Marie Skłodowska-Curie Actions programme, the SDL-MFHYD project aims to effectively accelerate the photolysis process beyond current capabilities. To do so, it will use a multi-fidelity Bayesian optimisation algorithm that reduces the frequency of critical time-intensive steps in photocatalysis.

Objective

The fossil fuel sector is projected to emit 200 million tons of CO2 equivalent by 2050. Hydrogen is emerging as a crucial energy carrier, essential for achieving net-zero emissions (NZE) by 2050. The European Commission is actively funding initiatives for decarbonization and green hydrogen production. Green hydrogen can primarily be produced through photocatalytic water splitting, involving either proton reduction or overall water oxidation. While several photocatalysts, predominantly inorganic or noble materials have been reported, recent advances in environmentally friendly nano-covalent organic frameworks (Nano-COFs) catalysts offer tunability and significant synthetic diversity. However, photocatalysts alone are insufficient for substantial hydrogen production. Multiple components must be integrated, such as co-catalyst selection, catalyst-to-co-catalyst ratios, and physicochemical parameters like pH and viscosity, to optimize hydrogen yield. The complexity of optimizing these parameters is challenging for manual testing, especially as the search space expands exponentially. Self-driving laboratories (SDLs) are poised to revolutionize this field by leveraging advancements in robotics, computational power, and artificial intelligence (AI). SDLs can achieve scientific objectives hundreds of times faster than traditional automation, integrating hardware for experiment execution and software for data analysis and subsequent experiment design. Despite these advancements, the time-intensive steps of photolysis and gas analysis remain bottlenecks. This proposal addresses the challenge of accelerating the photolysis process beyond current SDL capabilities. By employing a multi-fidelity Bayesian optimization algorithm, I aim to reduce the frequency of crucial yet time-intensive steps in photocatalysis. This novel approach, untested in real photolysis experiments, has the potential to extend broadly to other areas of electrochemistry, including CO2/N2 electrolysis.

Keywords

Programme(s)

Topic(s)

Funding Scheme

HORIZON-TMA-MSCA-PF-EF - HORIZON TMA MSCA Postdoctoral Fellowships - European Fellowships

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Call for proposal

(opens in new window) HORIZON-MSCA-2024-PF-01

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Coordinator

THE UNIVERSITY OF LIVERPOOL
Net EU contribution
€ 260 347,92
Address
BROWNLOW HILL 765 FOUNDATION BUILDING
L69 7ZX LIVERPOOL
United Kingdom
Region
North West (England) Merseyside Liverpool
Activity type
Higher or Secondary Education Establishments
Links
Total cost
No data