The Effect of Surface Composition on the Selective Capture of Atmospheric CO₂ by ZIF Nanoparticles: The Case of ZIF-8.

ABSTRACT: We performed theoretical studies of CO₂ capture in atmospheric conditions by the zeolitic imidazolate framework-8 (ZIF-8) via classical Monte Carlo (MC) simulations with Metropolis sampling and classical molecular dynamics (MD) simulations in the NVT and NPT ensembles and different thermodynamic conditions. The ZIF-8 framework was described by varying unit cell dimensions in the presence of pure gases of CO₂, N₂, O₂, Ar, and H₂O steam as well as binary mixtures of CO₂:N₂ and CO₂:H₂O in s 1:1 concentration. Different chemical compositions of the framework surface was considered to provide an accurate treatment of charge and charge distribution in the nanoparticle. Hence, surface groups were re

SUBMITTER: Vendite AC 

PROVIDER: S-EPMC9795550 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature