Switching Xe/Kr adsorption selectivity in modified SBMOF-1: a theoretical study.

ABSTRACT: The separation of Xe/Kr mixtures in used nuclear fuel (UNF) has attracted lots of attention, but no report on the adsorption and separation of Kr from mixed Kr/Xe at room temperature can be found. From grand canonical Monte Carlo (GCMC) simulation, it is found that by replacing the metal center Ca of SBMOF-1 with Mg, due to the appropriate pore size, the adsorption selectivity (S _Kr/Xe) was extremely high (250 000) and the adsorption capacity for Kr on Mg-SBMOF-1 modified with -NH₂ was increased by 300% to 1.020 from 0.248 mmol g^-1. Based on the calculations of density functional theory (DFT), we found that the stronger electron-donating ability of a functional group will increase the polarizability of the ligand, and thus increase the adsorption cap

SUBMITTER: Qian JJ 

PROVIDER: S-EPMC9053438 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature