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Kinetic Monte Carlo simulations of surface reactions on supported nanoparticles: A novel approach and computer code

机译:负载纳米粒子表面反应的动力学蒙特卡洛模拟:一种新方法和计算机代码

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摘要

So far most kinetic Monte Carlo (kMC) simulations of heterogeneously catalyzed gas phase reactions were limited to flat crystal surfaces. The newly developed program MoCKA (Monte Carlo Karlsruhe) combines graph-theoretical and lattice-based principles to be able to efficiently handle multiple lattices with a large number of sites, which account for different facets of the catalytic nanoparticle and the support material, and pursues a general approach, which is not restricted to a specific surface or reaction. The implementation uses the efficient variable step size method and applies a fast update algorithm for its process list. It is shown that the analysis of communication between facets and of (reverse) spillover effects is possible by rewinding the kMC simulation. Hence, this approach offers a wide range of new applications for kMC simulations in heterogeneous catalysis. (C) 2015 AIP Publishing LLC.
机译:到目前为止,大多数非均相催化气相反应的动力学蒙特卡罗(kMC)模拟仅限于平面晶体表面。新开发的程序MoCKA(Monte Carlo Karlsruhe)结合了图论和基于晶格的原理,能够有效处理具有大量位点的多个晶格,这些位点构成了催化纳米颗粒和载体材料的不同方面,一般方法,不限于特定的表面或反应。该实现使用高效的可变步长方法,并为其过程列表应用快速更新算法。结果表明,通过倒回kMC仿真,可以分析刻面之间的通信和(反向)溢出效果。因此,该方法为多相催化中的kMC模拟提供了广泛的新应用。 (C)2015 AIP Publishing LLC。

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