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首页> 外文期刊>RSC Advances >A molecular dynamics investigation of hydrogen adsorption on Ag-Cu bimetallic nanoclusters supported on a bundle of single-walled carbon nanotubes
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A molecular dynamics investigation of hydrogen adsorption on Ag-Cu bimetallic nanoclusters supported on a bundle of single-walled carbon nanotubes

机译：一束单壁碳纳米管支撑的Ag-Cu双金属纳米团簇上氢吸附的分子动力学研究

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摘要

The adsorption of H-2 on nanocomposites containing a bundle of single-walled carbon nanotubes and an Ag250-nCun bimetallic nanocluster located on the groove site of the bundle, was studied by molecular dynamics simulation at temperatures of 300 to 500 K. Simulations were performed in order to study the effect of the Ag mole fraction and the diameter of the nanotube on the H-2 adsorption. The structure of the nanocluster obeys a core-shell character in which Ag atoms tend to segregate at its surface. The adsorption isotherms show Langmuir-type (I) behavior with monolayer regime at all of the mentioned temperatures and Ag mole fractions. An increase of the Ag mole fraction increases the H-2 adsorption and an increase of the diameter of the nanotube decreases the adsorption. Therefore, the Ag mole fraction and nanotube diameter act in opposite directions. However, the effect of the Ag mole fraction is more important than the diameter of the nanotube in the bundle, which is favorable from an experimental point of view.
机译：在300至500 K的温度下，通过分子动力学模拟研究了H-2在纳米复合材料上的吸附，该纳米复合材料包含一束单壁碳纳米管和位于该束凹槽位置的Ag250-nCun双金属纳米簇。为了研究Ag的摩尔分数和纳米管的直径对H-2吸附的影响。纳米团簇的结构遵循核-壳特征，其中Ag原子倾向于在其表面偏析。吸附等温线在所有提到的温度和Ag摩尔分数下均表现出具有单层态的Langmuir型（I）行为。 Ag摩尔分数的增加增加了H-2的吸附，而纳米管直径的增加则减少了吸附。因此，Ag的摩尔分数和纳米管直径沿相反的方向作用。然而，Ag摩尔分数的影响比束中的纳米管的直径更重要，这从实验的角度来看是有利的。

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