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Front Cover: On‐line Optimization of Integrated Carbon Capture and Conversion Process via the Ratings Concept: A Combined DFT and Microkinetic Modeling Approach (ChemCatChem 10/2023)

Von Wiley-VCH zur Verfügung gestellt

The Front Cover presented the Ratings concept as a tool for effective heterogeneous catalysts screening and optimization based on Density Functional Theory (DFT). In their Research Article, S. Praserthdam and co-workers applied this concept for an on-line optimization of the Integrated Carbon Capture and Conversion (ICCC) process – a promising catalytic process that produces syngas from CO2 and CH4 via a combined separation and reactor unit in a two-step protocol: (i) catalyst identification that designates the catalyst characteristics and predicts performance based on reactivity (RT-R) and stability (RT-S) ratings and (ii) catalyst optimization that optimized a catalyst's performance via the determination of new operating condition accounted for its deactivation over time. More information can be found in the Research Article by S. Praserthdam and co-workers.

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