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

Porous carbons are an important class of porous materials with many applications, including gas separation. An N 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 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 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 /N as a test case) for porous carbons. The porosity space for porous carbons was explored for higher CO /N 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.