Korobov Alexander
Materials Chemistry Department, V. N. Karazin Kharkov National University, Kharkov, 61022, Ukraine.
Sci Rep. 2020 Feb 19;10(1):2882. doi: 10.1038/s41598-020-59739-0.
Modern literature shows a rapidly growing interest to the supported nanocatalysts with dynamic behaviour under reaction conditions. This new frontier of heterogeneous catalysis is recognized as one of the most challenging and worthy of consideration from all possible angles. In this context, a previously suggested lattice model is used to get an insight, by means of kinetic Monte Carlo, into the influence of the mobility of reaction-induced catalytic sites of a two-dimensional supported nanoparticle on the system behaviour. The results speak in favour of feasibility of dynamic nanocatalysts with self-organized structures capable of robust functioning. This approach, from the macroscopic end, is believed to be a useful complement to ever developing experimental and first principle approaches.
现代文献表明，人们对在反应条件下具有动态行为的负载型纳米催化剂的兴趣迅速增长。多相催化的这一新领域被认为是最具挑战性的领域之一，值得从所有可能的角度进行考虑。在此背景下，利用先前提出的晶格模型，通过动力学蒙特卡罗方法，深入了解二维负载型纳米颗粒的反应诱导催化位点的迁移率对系统行为的影响。结果表明，具有能够稳健运行的自组织结构的动态纳米催化剂是可行的。从宏观角度来看，这种方法被认为是对不断发展的实验方法和第一性原理方法的有益补充。
