Furmaniak Sylwester, Gauden Piotr A, Patrykiejew Andrzej, Miśkiewicz Radosław, Kowalczyk Piotr
Stanisław Staszic University of Applied Sciences in Piła, Podchorążych Street 10, 64-920 Piła, Poland.
J Phys Condens Matter. 2019 Apr 3;31(13):135001. doi: 10.1088/1361-648X/aaffb3. Epub 2019 Jan 17.
In the current work we have used reactive Monte Carlo simulations to systematically study the effects of graphene folding on equilibria of NO dimerisation occurring at isolated surfaces and in porous networks built of corrugated graphene sheets. It has been demonstrated that the folding of isolated graphene sheets significantly improves the yield of reactions occurring on their surface. Then, it has also been shown that in slit-like pores formed by the folded graphene sheets the reaction yield depends on the corrugation and arrangement of the pore walls. It has been found that the reaction yield increases when the walls' corrugation is high because of the appearance of narrow regions and/or wedge-like regions in the pores. The condensation of reacting fluid in such places, where the bulges at both walls are close one to another, leads to much higher reaction yield than on the surface of isolated sheets. Thus, we recommended the highly corrugated graphene to control the chemical reactions.
在当前工作中，我们使用反应性蒙特卡罗模拟系统地研究了石墨烯折叠对在孤立表面以及由波纹状石墨烯片构建的多孔网络中发生的NO二聚平衡的影响。结果表明，孤立石墨烯片的折叠显著提高了其表面发生的反应产率。此外，还表明在由折叠石墨烯片形成的狭缝状孔中，反应产率取决于孔壁的波纹度和排列方式。研究发现，当孔壁的波纹度较高时，由于孔中出现狭窄区域和/或楔形区域，反应产率会增加。在两壁凸起彼此靠近的地方，反应流体的凝结导致的反应产率比孤立片材表面的反应产率高得多。因此，我们推荐高度波纹状的石墨烯来控制化学反应。
