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Lowering energy barriers in surface reactions through concerted reaction mechanisms
Sung Sakong1, Christian Mosch, Ariel Lozano
1Fakultät für Physik, Universität Duisburg-Essen, Germany.
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.
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