1. Active learning streamlines development of high performance catalysts for higher alcohol synthesis.
- Author
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Suvarna, Manu, Zou, Tangsheng, Chong, Sok Ho, Ge, Yuzhen, Martín, Antonio J., and Pérez-Ramírez, Javier
- Subjects
CATALYSTS ,LEARNING strategies ,ENVIRONMENTAL economics - Abstract
Developing efficient catalysts for syngas-based higher alcohol synthesis (HAS) remains a formidable research challenge. The chain growth and CO insertion requirements demand multicomponent materials, whose complex reaction dynamics and extensive chemical space defy catalyst design norms. We present an alternative strategy by integrating active learning into experimental workflows, exemplified via the FeCoCuZr catalyst family. Our data-aided framework streamlines navigation of the extensive composition and reaction condition space in 86 experiments, offering >90% reduction in environmental footprint and costs over traditional programs. It identifies the Fe
65 Co19 Cu5 Zr11 catalyst with optimized reaction conditions to attain higher alcohol productivities of 1.1 gHA h−1 gcat −1 under stable operation for 150 h on stream, a 5-fold improvement over typically reported yields. Characterization reveals catalytic properties linked to superior activities despite moderate higher alcohol selectivities. To better reflect catalyst demands, we devise multi-objective optimization to maximize higher alcohol productivity while minimizing undesired CO2 and CH4 selectivities. An intrinsic trade-off between these metrics is uncovered, identifying Pareto-optimal catalysts not readily discernible by human experts. Finally, based on feature-importance analysis, we formulate data-informed guidelines to develop performance-specific FeCoCuZr systems. This approach goes beyond existing HAS catalyst design strategies, is adaptable to broader catalytic transformations, and fosters laboratory sustainability. Developing efficient catalysts for syngas-based higher alcohol synthesis (HAS) remains challenging. Here the authors successfully demonstrate an active learning strategy by integrating Bayesian optimization into experimental workflows to accelerate the design of highly active and stable FeCoCuZr catalysts for HAS. [ABSTRACT FROM AUTHOR]- Published
- 2024
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