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首页> 外文期刊>Journal of Physics. Condensed Matter >The effects of confinement in pores built of folded graphene sheets on the equilibrium of nitrogen monoxide dimerisation reaction
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The effects of confinement in pores built of folded graphene sheets on the equilibrium of nitrogen monoxide dimerisation reaction

机译：折叠石墨烯片孔置于覆氮石墨烯片上的效果在氮一氧化物二聚化反应平衡

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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.
机译：在目前的工作中，我们使用了反应性蒙特卡罗模拟来系统地研究石墨烯折叠对在隔离的表面和由波纹石墨烯片内设立的多孔网络中发生的平衡的影响。已经证明，隔离的石墨烯片的折叠显着提高了它们表面上发生的反应产率。然后，还显示出在由折叠的石墨烯片形成的狭缝状孔中，反应产率取决于孔壁的波纹和布置。已经发现，由于孔的外观和孔中的楔形区域的外观，壁的波纹高，反应产量增加。在这种地方的反应流体的缩合，其中两个壁的凸起靠近另一个壁的凸起，导致比在隔离板的表面上更高的反应产率。因此，我们推荐了高瓦楞的石墨烯来控制化学反应。

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