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首页> 外文期刊>Chemistry: A European journal >Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics
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Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics

机译：沸石催化中复杂的反应环境和竞争性反应机理：高级分子动力学的启示

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摘要

The methanol-to-olefin process is a showcase example of complex zeolite-catalyzed chemistry. At real operating conditions, many factors affect the reactivity, such as framework flexibility, adsorption of various guest molecules, and competitive reaction pathways. In this study, the strength of first principle molecular dynamics techniques to capture this complexity is shown by means of two case studies. Firstly, the adsorption behavior of methanol and water in H-SAPO-34 at 350 degrees C is investigated. Hereby an important degree of framework flexibility and proton mobility was observed. Secondly, the methylation of benzene by methanol through a competitive direct and stepwise pathway in the AFI topology was studied. Both case studies clearly show that a first-principle molecular dynamics approach enables unprecedented insights into zeolite-catalyzed reactions at the nanometer scale to be obtained.
机译：甲醇制烯烃工艺是复杂的沸石催化化学反应的一个典型例子。在实际操作条件下，许多因素都会影响反应性，例如构架柔韧性，各种客体分子的吸附以及竞争性反应途径。在这项研究中，通过两个案例研究显示了第一原理分子动力学技术捕捉这种复杂性的力量。首先，研究了350℃下H-SAPO-34中甲醇和水的吸附行为。因此，观察到重要程度的框架柔性和质子迁移率。其次，研究了在AFI拓扑结构中通过竞争性的直接和逐步途径，甲醇将苯甲基化。这两个案例研究都清楚地表明，第一性原理的分子动力学方法使人们能够获得对纳米级沸石催化反应的空前了解。

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