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BET 方程计算的比表面积有多重现性?

How Reproducible are Surface Areas Calculated from the BET Equation?

机构信息

The Adsorption & Advanced Materials Laboratory (A 2ML), Department of Chemical Engineering & Biotechnology, University of Cambridge, Philippa Fawcett Drive, Cambridge, CB3 0AS, UK.

Cavendish Laboratory, University of Cambridge, JJ Thomson Avenue, Cambridge, CB3 0HE, UK.

出版信息

Adv Mater. 2022 Jul;34(27):e2201502. doi: 10.1002/adma.202201502. Epub 2022 May 23.

DOI:10.1002/adma.202201502
PMID:35603497
Abstract

Porosity and surface area analysis play a prominent role in modern materials science. At the heart of this sits the Brunauer-Emmett-Teller (BET) theory, which has been a remarkably successful contribution to the field of materials science. The BET method was developed in the 1930s for open surfaces but is now the most widely used metric for the estimation of surface areas of micro- and mesoporous materials. Despite its widespread use, the calculation of BET surface areas causes a spread in reported areas, resulting in reproducibility problems in both academia and industry. To prove this, for this analysis, 18 already-measured raw adsorption isotherms were provided to sixty-one labs, who were asked to calculate the corresponding BET areas. This round-robin exercise resulted in a wide range of values. Here, the reproducibility of BET area determination from identical isotherms is demonstrated to be a largely ignored issue, raising critical concerns over the reliability of reported BET areas. To solve this major issue, a new computational approach to accurately and systematically determine the BET area of nanoporous materials is developed. The software, called "BET surface identification" (BETSI), expands on the well-known Rouquerol criteria and makes an unambiguous BET area assignment possible.

摘要

孔隙率和比表面积分析在现代材料科学中起着重要作用。在这一领域的核心是 Brunauer-Emmett-Teller(BET)理论,它是材料科学领域的一项非常成功的贡献。BET 方法是在 20 世纪 30 年代为开放表面开发的,但现在是估计微孔和介孔材料表面积最广泛使用的指标。尽管它被广泛使用,但 BET 表面积的计算会导致报告面积的差异,从而导致学术界和工业界的重现性问题。为了证明这一点,在这项分析中,提供了 18 个已经测量的原始吸附等温线,供 61 个实验室使用,要求他们计算相应的 BET 面积。这种轮询实验导致了广泛的数值范围。在这里,证明了从相同等温线确定 BET 面积的重现性是一个很大程度上被忽视的问题,这引发了对报告的 BET 面积可靠性的严重关注。为了解决这个主要问题,开发了一种新的计算方法,可以准确而系统地确定纳米多孔材料的 BET 面积。该软件称为“BET 表面积识别”(BETSI),扩展了著名的 Rouquerol 标准,并使明确的 BET 面积分配成为可能。

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