Brunauer-Emmett-Teller Areas from Nitrogen and Argon Isotherms Are Similar

Archit Datar; Sunghyun Yoon; Li-Chiang Lin; Yongchul G Chung

doi:10.1021/acs.langmuir.2c01390

Brunauer-Emmett-Teller Areas from Nitrogen and Argon Isotherms Are Similar

Langmuir. 2022 Sep 27;38(38):11631-11640. doi: 10.1021/acs.langmuir.2c01390. Epub 2022 Sep 12.

Authors

Archit Datar¹, Sunghyun Yoon², Li-Chiang Lin^{1

3}, Yongchul G Chung²

Affiliations

¹ William G. Lowrie Department of Chemical and Biomolecular Engineering, The Ohio State University, Columbus, Ohio 43210, United States.
² School of Chemical Engineering, Pusan National University, Busan 46241, South Korea.
³ Department of Chemical Engineering, National Taiwan University, Taipei 10617, Taiwan.

PMID: 36095324
DOI: 10.1021/acs.langmuir.2c01390

Abstract

Despite recommendations from the 2015 International Union of Pure and Applied Chemistry (IUPAC) technical report, surface areas of porous materials continue to be characterized by an N₂ adsorption isotherm using the Brunauer-Emmett-Teller (BET) method. In this study, we provide the basis for such a practice by carrying out systematic large-scale molecular simulations on homogeneous and heterogeneous model surfaces. Specifically, we investigated the purported "orientational effect" of the N₂ molecule on these surfaces. Grand canonical Monte Carlo (GCMC) simulation results from 257 diverse metal-organic frameworks show that the BET areas from Ar and N₂ are similar in the range of 250-7500 m²/g with a mean deviation of 4%. Detailed analyses based on the consistency criteria for BET equations reveal that the large deviation (>10%) between the BET areas from Ar and N₂ are materials specific and more prone to materials that are not able to satisfy the 3 and 4 consistency criteria. For materials that satisfy all four consistency criteria, the BET areas predicted from Ar and N₂ isotherms are comparable.