Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis
Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis
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DOI：
10.1021/acs.jpcc.7b02133
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发表时间：
2017-05-11
影响因子：
3.7
通讯作者：
West, Richard H.
中科院分区：
文献类型：
--
作者：
Goldsmith, C. Franklin;West, Richard H.
提出了一种生成多相催化微动力学机制的新方法。开源软件RMG-CAT自动开发基本表面反应的详细列表，包括吸附物的热力学性质和反应的参数化速率系数。该软件提出了许多可能的表面中间体和反应，但它只保留了那些形成率足够高的物种。用RMG-CAT对甲烷在镍上的干重整进行了试验。该软件正确地发现了与先前编译的微动力学机制相同的一组基本反应，证明了这种方法在预测主要反应途径以及一些缺失反应方面的潜力。这是多相催化的结果。
A novel approach is presented for generating microkinetic mechanisms in heterogeneous catalysis. The open-source software RMG-CAT automatically develops a detailed list of elementary surface reactions, including thermodynamic properties for the adsorbates and parametrized rate coefficients for the reactions. The software proposes numerous possible surface intermediates and reactions, but it only retains those species that have a sufficiently high rate of formation. RMG-CAT was tested on the dry reforming of methane on nickel. The software correctly found the same set of elementary reactions as in a previously compiled microkinetic mechanism, demonstrate the potential of this approach for predicting the dominant pathways in as well as a few missing reactions. These results heterogeneous catalysis.