The role of nitrogen groups in carbon frameworks for CO2 capture and storage: Insights from molecular simulations

摘要

N-doping is considered as a promising strategy to improve the CO2 adsorption properties of porous carbon materials.1 Incorporation of N atoms in to the carbon framework can change the electron density and create electrostatic micro-domains within the available pore volume; all of them should modify the CO2 uptake properties. Until now, this hypothesis is not detailed via experiments as the CO2 uptake measurements are influenced by several other factors that include pore properties such as surface area, pore size and their distribution and also lack of experimental strategy to control adsorbent pore properties and the surface chemistry. Molecular simulations can overcome some of these experimental limitations as it allows to control a wide range of pore properties and surface chemistry at atomic scale. We will show some of the results and snapshots showing fluid adsorption behavior within the carbon pores; that we obtained from molecular simulations to detail exclusively the N-doping effect in carbon micropores on the CO2 adsorption process.