Prediction by Convolutional Neural Networks of CO 2 /N 2 Selectivity in Porous Carbons from N 2 Adsorption Isotherm at 77 K

Wang, Song; Li, Yi; Dai, Sheng; Jiang, De‐en

doi:10.1002/anie.202005931

Prediction by Convolutional Neural Networks of CO ₂ /N ₂ Selectivity in Porous Carbons from N ₂ Adsorption Isotherm at 77 K

Journal Article · Tue Jul 14 00:00:00 EDT 2020 · Angewandte Chemie (International Edition)

DOI:https://doi.org/10.1002/anie.202005931· OSTI ID:1638401

Wang, Song ^[1]; ^[2]; ^[3]; ^[1]

Department of Chemistry University of California Riverside CA 92521 USA
State Key Laboratory of Inorganic Synthesis and Preparative Chemistry College of Chemistry Jilin University Changchun Jilin 130012 China
Chemical Sciences Division Oak Ridge National Laboratory Oak Ridge TN 37831 USA, Department of Chemistry The University of Tennessee Knoxville TN 37996 USA

Abstract

Porous carbons are an important class of porous materials with many applications, including gas separation. An N ₂ adsorption isotherm at 77 K is the most widely used approach to characterize porosity. Conventionally, textual properties such as surface area and pore volumes are derived from the N ₂ adsorption isotherm at 77 K by fitting it to adsorption theory and then correlating it to gas separation performance (uptake and selectivity). Here the N ₂ isotherm at 77 K was used directly as input (representing feature descriptors for the porosity) to train convolutional neural networks to predict gas separation performance (using CO ₂ /N ₂ as a test case) for porous carbons. The porosity space for porous carbons was explored for higher CO ₂ /N ₂ selectivity. Porous carbons with a bimodal pore‐size distribution of well‐separated mesopores (3–7 nm) and micropores (<2 nm) were found to be most promising. This work will be useful in guiding experimental research of porous carbons with the desired porosity for gas separation and other applications.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

OSTI ID:: 1638401

Journal Information:: Angewandte Chemie (International Edition), Journal Name: Angewandte Chemie (International Edition) Journal Issue: 44 Vol. 59; ISSN 1433-7851

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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