Modeling ethanol decomposition on transition metals: a combined application of scaling and Brønsted-Evans-Polanyi relations.

摘要: Applying density functional theory (DFT) calculations to the rational design of catalysts for complex reaction networks has been an ongoing challenge, primarily because high computational cost these calculations. Certain correlations can be used reduce number and complexity DFT necessary describe trends in activity selectivity across metal alloy surfaces, thus extending reach more systems. In this work, well-known family Bronsted-Evans-Polanyi (BEP) correlations, connecting minima with maxima potential energy surface elementary steps, tandem a scaling relation, binding energies adsorbates those simpler ones (e.g., C, O), is develop potential-energy ethanol decomposition on 10 transition surfaces. Using simple kinetic model, subset surfaces are calculated. Experiments supported verify that model reasonably accurate describing reactivity metals, suggesting combination BEP relations may substantially required identifying descriptors reactions.