Research highlight: On-line Optimization of Integrated Carbon Capture and Conversion Process via the Ratings Concept: A Combined DFT and Microkinetic Modeling Approach

This work proposed the guideline of applying of Ratings concept, the computational catalytic screening tool that combined microkinetic modeling and density functional theory (DFT), to the integrated carbon capture and conversion (ICCC) process, an industrial scale dry reforming of methane (DRM) process, to determine the suitable catalyst that exhibits high activity and stability and optimize the process when the reactor performance is not stable.

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