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Lowering Energy Barriers in Surface Reactions through Concerted Reaction Mechanisms |
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| Authors: | Dr Sung Sakong Christian Mosch Ariel Lozano Dr H Fabio Busnengo Prof Dr Axel Groß |
| Institution: | 1. Fakult?t für Physik and Center for Nanointegration (CENIDE), Universit?t Duisburg‐Essen, 47048 Duisburg (Germany);2. Institut für Theoretische Chemie, Universit?t Ulm, 89069 Ulm (Germany);3. Instituto de Física de Rosario, Consejo Nacional de Investigaciones Científicas y Técnicas (CONICET) and Universidad Nacional de Rosario, Rosario (Argentina) |
| Abstract: | Any technologically important chemical reaction typically involves a number of different elementary reaction steps consisting of bond‐breaking and bond‐making processes. Usually, one assumes that such complex chemical reactions occur in a step‐wise fashion where one single bond is made or broken at a time. Using first‐principles calculations based on density functional theory we show that the barriers of rate‐limiting steps for technologically relevant surface reactions are significantly reduced if concerted reaction mechanisms are taken into account. |
| Keywords: | density functional calculations heterogeneous catalysis hydrocarbons reaction mechanisms surface chemistry |