Active Reaction Control of Cu Redox State Based on Real-Time Feedback from In Situ Synchrotron Measurements,Journal of the American Chemical Society

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Active Reaction Control of Cu Redox State Based on Real-Time Feedback from In Situ Synchrotron Measurements
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2020-10-22 , DOI: 10.1021/jacs.0c09418
Yevgeny Rakita ₁ , Daniel O’Nolan ₂ , Rebecca D. McAuliffe ₃ , Gabriel M. Veith ₃ , Peter J. Chupas ₂ , Simon J. L. Billinge _{1,

4} , Karena W. Chapman ₂

Affiliation

We achieve a target material state by using a recursive algorithm to control the material reaction based on real-time feedback on the system chemistry from in situ X-ray absorption spectroscopy. Without human intervention, the algorithm controlled O2:H2 gas partial pressures to approach a target average Cu oxidation state of 1+ for γ-Al2O3-supported Cu. This approach represents a new paradigm in autonomation for materials discovery and synthesis optimization; instead of iterating the parameters following the conclusion of each of a series of reactions, the iteration cycle has been scaled down to time points during an individual reaction. Application of the proof-of-concept illustrated here, using a feedback loop to couple in situ material characterization and the reaction conditions via a decision-making algorithm, can be readily envisaged in optimizing and understanding a broad range of systems including catalysis.

中文翻译：

基于原位同步加速器测量实时反馈的铜氧化还原态主动反应控制

我们通过使用递归算法根据原位 X 射线吸收光谱对系统化学的实时反馈来控制材料反应来实现目标材料状态。在没有人为干预的情况下，该算法控制 O2:H2 气体分压，以接近 γ-Al2O3 支持的 Cu 的目标平均 Cu 氧化态 1+。这种方法代表了材料发现和合成优化自动化的新范式；不是在一系列反应中的每一个结束后迭代参数，而是将迭代周期按比例缩小到单个反应期间的时间点。此处说明的概念验证的应用，使用反馈回路通过决策算法耦合原位材料表征和反应条件，

更新日期：2020-10-22

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