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)

Abstract

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.