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Figure 4: Density Functional Theory (DFT) calculations of CO₂ hydrogenation on the surfaces of pure iron sulfide and manganese-doped iron sulfide. (IMAGE)

Figure 3: Simulated reaction of metal-doped iron sulfides catalyzing the H₂-driven reduction of CO₂ under various terrestrial hot spring conditions. Figure 4: Density Functional Theory (DFT) ...

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Schematic diagram of the workflow from ML-based prediction to DFT validation and experimental discovery (IMAGE)

Data on all known stable MAX phases were collected from experimental literature, and non-existent MAX phases were identified using existing first-principles results. Models such as the Random Forest ...

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Figure 4: Density Functional Theory (DFT) calculations of CO₂ hydrogenation on the surfaces of pure iron sulfide and manganese-doped iron sulfide. (IMAGE)

Schematic diagram of the workflow from ML-based prediction to DFT validation and experimental discovery (IMAGE)

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