Selective adsorption of carbon dioxide from mixed vapors by blockage of methane in graphene nanoribbons

Abstract

We study numerically the adsorption of a mixture of CO 2 and CH 4 on a graphite substrate covered by graphene nanoribbons (NRs). The NRs are flat and parallel to the graphite surface, at a variable distance ranging from 6Å to 14Å. We show that the NRsgraphite substrate acts as an effective filter for CO 2 . Our study is based on Molecular Dynamics (MD) simulations. Methane is considered a spherical molecule, and carbon dioxide is represented as a linear rigid body. Graphite is modeled as a continuous material, while the NRs are approached atomistically. We observe that when the NRs are placed 6Å above the graphite surface, methane is blocked out, while CO 2 molecules can diffuse and be collected in between the NRs and the graphite surface. Consequently, the selectivity of CO 2 is extremely high. We also observe that the initial rate of adsorption of CO 2 is much higher than CH 4 . Overall we show that the filter can be optimized by controlling the gap between NRs and the NRs-graphite separation.

Natural Products Derived Porous Carbons for CO2 Capture

“…used MD simulations at ambient temperature to model the separation of a CO 2 and CH 4 mixture on a graphite substrate covered by graphene nano‐ribbons. [ 285 ] Furthermore, Yang et al. investigated the sorption and diffusion characteristics of CH 4 and CO 2 in CNTs with preadsorbed water at 300 K and pressures up to 40 bar using GCMC (adsorption isotherms) and MD (dynamic properties).…”

“…[284] Likewise, Aljaddani et al used MD simulations at ambient temperature to model the separation of a CO 2 and CH 4 mixture on a graphite substrate covered by graphene nano-ribbons. [285] Furthermore, Yang et al investigated the sorption and diffusion characteristics of CH 4 and CO 2 in CNTs with preadsorbed water at 300 K and pressures up to 40 bar using GCMC (adsorption isotherms) and MD (dynamic properties). They discovered that at low pressures, relatively tiny pores had high sorption of CH 4 and CO 2 , and the presence of water promotes CO 2 uptake in CNTs with large diameters.…”