Equation 2 · Chemical Dynamics and Catalysis in 2035: Scenarios, Signals, and Falsifiable Predictions
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itself a function of the binding energy , so tuning a catalyst is really tuning where on that curve a given surface sits — through composition, structure, and the local electronic environment around active sites. Read the equation part by part below; each part has a contextual explanation and a link to its mathematical background.
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Symbol E_a
itself a function of the binding energy , so tuning a catalyst is really tuning where on that curve a given surface sits — through composition, structure, and the local electronic environment around active sites.
subscript
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Here the activation energy is itself a function of the binding energy , so tuning a catalyst is really tuning where on that curve a given surface sits — through composition, structure, and the local electronic environment around active sites. This is why catalyst discovery is not a search over infinite possibilities so much as a search over a comparatively narrow, well-parameterized space, which is exactly the property that makes it amenable to machine-learned surrogate models in the first place [ 9 ] .
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