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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >A Simple Two-Dimensional NLDFT Model of Gas Adsorption in Finite Carbon Pores. Application to Pore Structure Analysis
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A Simple Two-Dimensional NLDFT Model of Gas Adsorption in Finite Carbon Pores. Application to Pore Structure Analysis

机译：有限碳孔中气体吸附的简单二维NLDFT模型。在孔结构分析中的应用

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摘要

In this work, we present a carbon slit pore model based on graphene sheet walls of finite dimensions. This is a two-dimensional modification of the widely used one-dimensional pore model that assumes graphite-like infinitely extended pore walls. This more realistic assumption consequently introduces heterogeneity of the adsorption potential, most strongly pronounced near the edges of pore walls. These energetically heterogeneous pores fill with adsorbate more gradually than homogeneous pores. As a result, the calculated adsorption isotherms are smoother and less steep for the finite versus the infinite pore model. We find the agreement between the experiment and the model significantly better for the finite than for the infinite model.
机译：在这项工作中，我们提出了基于有限尺寸的石墨烯板壁的碳缝隙孔模型。这是对广泛使用的一维孔模型的二维修改，该模型假定石墨状无限延伸的孔壁。因此，这种更现实的假设导致了吸附电位的异质性，在孔壁边缘附近最明显。这些能量上非均质的孔隙比均质的孔隙更缓慢地填充被吸附物。结果，对于有限孔模型与无限孔模型，所计算的吸附等温线更平滑且陡峭。我们发现，与有限模型相比，有限模型的实验与模型之间的一致性要好得多。

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