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First-principles statistical mechanics, combining density-functional theory and ab initio modeling, can accurately predict the turnover frequency and reveal the atomic-scale concerted actions of catalytic CO oxidation at RuO2(110) across a full range of temperatures and partial pressures. Novelty: ClaimNovelty.METHODOLOGICAL. Consensus alignment: ConsensusAlignment.NEUTRAL.

The Steady State of Heterogeneous Catalysis, Studied by First-Principles Statistical Mechanics

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