Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons
Quenched solid density functional theory and pore size analysis of micro-mesoporous carbons
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DOI：
10.1016/j.carbon.2009.01.050
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发表时间：
2009-06-01
期刊：
影响因子：
10.9
通讯作者：
Thommes, Matthias
中科院分区：
文献类型：
--
作者：
Neimark, Alexander V.;Lin, Yangzheng;Thommes, Matthias
基于淬灭固体密度泛函理论（QSDFT），提出了一种新的微孔-介孔炭吸附模型。QSDFT定量占表面的几何不均匀性的粗糙度参数。我们开发的QSDFT模型的孔径分布计算的范围内的孔宽度从0.4到35 nm的氮气在77.4 K和氩气在87.3 K的吸附等温线。QSDFT模型显著改进了吸附孔隙率测定法：孔径分布（PSD）函数在类似于1 nm和类似于2 nm的区域中不具有间隙，这是将孔壁视为均匀石墨状平面表面的标准非局域密度泛函理论（NLDFT）模型的典型伪像。QSDFT方法的优点在各种炭上得到了证明，包括活性炭纤维、煤基颗粒炭、水净化吸附剂和以MCM-48二氧化硅为模板的微孔-介孔炭CMK-1。从氮气和氩气的PSD计算的结果是一致的，然而，氩气吸附提供了一个更好的分辨率在低蒸气压下的颗粒尺寸比氮气吸附。(C)2009爱思唯尔有限公司保留所有权利。
We present a new model of adsorption on micro-mesoporous carbons based on the quenched solid density functional theory (QSDFT). QSDFT quantitatively accounts for the surface geometrical inhomogeneity in terms of the roughness parameter. We developed the QSDFT models for pore size distribution calculations in the range of pore widths from 0.4 to 35 nm from nitrogen at 77.4 K and argon at 87.3 K adsorption isotherms. The QSDFT model improves significantly the method of adsorption porosimetry: the pore size distribution (PSD) functions do not possess gaps in the regions of similar to 1 nm and similar to 2 nm, which are typical artifacts of the standard non-local density functional theory (NLDFT) model that treats the pore walls as homogeneous graphite-like plane surfaces. The advantages of the QSDFT method are demonstrated on various carbons, including activated carbons fibers, coal based granular carbon, water purification adsorbents, and mirco-mesoporous carbon CMK-1 templated on MCM-48 silica. The results of PSD calculations from nitrogen and argon are consistent, however, argon adsorption provides a better resolution of micropore sizes at low vapor pressures than nitrogen adsorption. (C) 2009 Elsevier Ltd. All rights reserved.