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Elizabeth C. Beret, Merel M. van Wijk and Luca M. Ghiringhelli Reaction cycles and poisoning in catalysis by gold clusters: A thermodynamics approach International Journal of Quantum Chemistry 114

Version of Record online: 2 JUL 2013 | DOI: 10.1002/qua.24503

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Heterogeneous catalytic processes take place at the finite temperature and pressure of the atmosphere of the reactant gases. By applying ab initio atomistic thermodynamics, it is possible to derive all the thermodynamically possible reaction paths for the oxidation of CO to CO2 catalyzed by the model clusters inline image and Au2. In the latter case, a thermodynamically driven poisoning is identified, and the experimental (p, T) conditions that avoid its formation are suggested.

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