2D-NLDFT adsorption models for carbon slit-shaped pores with surface energetical heterogeneity and geometrical corrugation
2D-NLDFT adsorption models for carbon slit-shaped pores with surface energetical heterogeneity and geometrical corrugation
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DOI：
10.1016/j.carbon.2012.12.011
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发表时间：
2013-04-01
期刊：
影响因子：
10.9
通讯作者：
Olivier, James P.
中科院分区：
文献类型：
--
作者：
Jagiello, Jacek;Olivier, James P.
在这项工作中，我们表明，通过在孔壁表面引入结构和/或能量的异质性，可以改进广泛用于表征活性碳的标准狭缝孔模型。现有的一维狭缝孔洞模型假定孔壁呈石墨状，能量均匀。由于这一假设，用非局域密度泛函理论(NLDFT)计算的吸附等温线与真实活性碳的N-2实验数据不能很好地吻合。假设活性碳的石墨烯结构框架，并使用2D-NLDFT处理孔隙中的流体密度，我们考虑了两种模型孔隙的选择：能量非均质(EH)和几何波纹(GC)。为了进行测试，我们将这两个模型应用于多孔炭的孔径分析，这些模型与标准狭缝模型的分析结果不佳。我们发现，均匀缝隙模型的典型伪影被消除了。此外，新模型与实验数据的一致性明显好于标准狭缝模型。(C)2012爱思唯尔有限公司。保留所有权利。
In this work, we show that the standard slit pore model widely used for the characterization of activated carbons may be improved by introducing structural and/or energetical heterogeneity to the surface of pore walls. The existing one dimensional slit pore model assumes graphite-like energetically uniform pore walls. As a result of this assumption adsorption isotherms calculated by the non local density functional theory (NLDFT) do not fit accurately the experimental N-2 data measured for real activated carbons. Assuming a graphene-based structural framework for activated carbons and using a 2D-NLDFT treatment of the fluid density in the pores we consider two options for model pores: energetically heterogeneous (EH) and geometrically corrugated (GC). For testing, we applied these two models to the pore size analysis of porous carbons that were giving poor results of the analysis with the standard slit model. We found that the typical artifacts of the homogeneous slit pore model were eliminated. Also, the agreement of the new models with experimental data was significantly better than that of the standard slit model. (C) 2012 Elsevier Ltd. All rights reserved.