An optimal Fe–C coordination ensemble for hydrocarbon chain growth: a full Fischer–Tropsch synthesis mechanism from machine learning
Qianyu Liu, Dongxiao Chen, Cheng Shang, Zhi‐Pan Liu
Abstract
By using a machine-learning-based transition state (ML-TS) exploration method, we here resolve where and how long-chain hydrocarbons grow on in situ- formed Fe-carbide (FeC x ) surfaces in Fischer–Tropsch synthesis.
Topics & Concepts
Fischer–Tropsch processChemistryHydrocarbonCarbideProduct distributionCatalysisSelectivityOrganic chemistryCatalysts for Methane ReformingElectrocatalysts for Energy ConversionCO2 Reduction Techniques and Catalysts