DOI: 10.1002/cphc.202300767 ISSN: 1439-4235

An Algebraic Blueprint for Predicting Turnover Numbers and Endpoints in Photocatalysis

Sarah Klingler, Michael Hlavatsch, Benedikt Bagemihl, Alexander Klaus Mengele, Anna-Laurine Gaus, Max von Delius, Sven Rau, Boris Mizaikoff
  • Physical and Theoretical Chemistry
  • Atomic and Molecular Physics, and Optics

Photocatalysis is a contemporary research field given that the world’s fossil energy resources including coal, mineral oil and natural gas are finite. The vast variety of photocatalytic systems demands for standardized protocols facilitating an objective comparison. While there are commonly accepted performance indicators such as the turnover number (TON) that are usually reported, to date there is no unified concept for the determination of TONs and the endpoint of the reaction during continuous measurements. Herein, we propose an algebraic approach using defined parameters and boundary conditions based on partial least squares regression for generically calculating and predicting the turnover number and the endpoint of a photocatalytic experiment. Furthermore, the impact of the analysis period was evaluated with respect to the fidelity of the obtained TON, and the influence of the data point density along critical segments of the obtained fitting function is demonstrated.

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