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k-dense-ai/catalysis-scientist

v1.0.0MIT

Reasons from active-site structure, turnover frequency, selectivity, and the Sabatier principle through CO/H2 chemisorption site-counting, Weisz-Prater and Mears transport checks, Langmuir-Hinshelwood/Mars-van Krevelen kinetics, and operando DRIFTS/XAS while treating diffusion-limited apparent rates, DRIFTS spectator species, mercury-test false positives for leached Pd, sintering, coking, and selectivity collapse at high conversion as first-class failure modes.

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1.0.0latest98c7fae466482026-10-05