纳米多孔石墨烯和二硫化钼缺陷的影响

P. Oviroh, Lesego Mohlala, T. Jen
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摘要

石墨烯和二硫化钼等纳米多孔二维材料有望在水渠中获得更好的过滤效果。然而,需要研究影响这些材料有效部署的某些参数。本文通过分子动力学(MD)模拟研究了缺陷对材料在运输、催化和机械反应效率方面的影响,从而增加了调节材料效率的前景。考虑它们之间的接口可以改善材料的功能。本文系统地比较了MoS2和石墨烯膜的特点和优点。原始单层MoS2的杨氏模量为447GPa,而缺陷单层MoS2的杨氏模量为(314 ~ 374)GPa。石墨烯的杨氏模量为783.2 GPa。二硫化钼的杨氏模量的相对变化范围为(13 ~ 35)%,石墨烯的相对变化范围为(13 ~ 21)%。从得到的结果来看,二硫化钼所能承受的最大压力不仅取决于纳米孔的间距和大小,还取决于膜中缺陷的面积。这些发现可能有助于构建和扩展可调谐过滤纳米器件和其他应用。
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Effects of Defects on Nanoporous Graphene and MoS2
Nanoporous 2D materials such as grapheme and MoS2 promises better filtrations in water channels. However certain parameters that affects these materials for effective deployment need to be studied. In this paper, molecular dynamics (MD) simulation was performed to study the effects of defects that could increase the prospect of tuning the efficiency of the materials in the transportation, catalysis and mechanical reaction efficiency. Consideration of the interfaces between them could lead to improved functionalities of the materials. This paper systematically compares MoS2 and graphene membranes to highlight specific features and benefits. the Young’s modulus of the pristine monolayer MoS2 was calculated to be 447GPa while that of the defective MoS2 was found to be in the range of (314–374) GPa. The Young’s Modulus for Graphene was 783.2 GPa. The relative variation of the Young’s modulus on MoS2 is in the range (13–35) % while that of graphene is (13–21) %. From the results obtained, the maximum pressure that the MoS2 can withstand depends not just on the spacing and size of the nanopores, but also on the area of the defects in the membrane. These findings could help build and proliferate tunable filtration nanodevices and other applications.
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