Fakultät für Physik, Universität Duisburg-Essen, Germany.
Chemphyschem. 2012 Oct 22;13(15):3467-71. doi: 10.1002/cphc.201200526. Epub 2012 Aug 7.
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.
任何具有技术重要性的化学反应通常涉及多个不同的基本反应步骤，包括键的断裂和形成过程。通常，人们认为这种复杂的化学反应是以逐步的方式发生的，一次只形成或断裂一个单键。我们使用基于密度泛函理论的第一性原理计算表明，如果考虑协同反应机制，技术相关表面反应的速率限制步骤的势垒将显著降低。
