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• W4311529882 abstract "The highly porous three-dimensional (3D) graphene is a promising solid sorbent for carbon capture and storage. However, generally, the selectivity of a carbon-based sorbent for CO2 in a gas mixture (such as the post-combustion flue gas in a power plant) is only moderate (∼10–20), which limits its applications. Here, using the Grand Canonical Monte Carlo (GCMC) simulation, we investigate a new type of nitrogen doping (N-doping) in graphene that contains cationic nitrogen sites for CO2 adsorption. We found that due to the favorable electrostatic interaction both CO2 adsorption and selectivity are improved substantially for the porous 3D graphene with the cationic N-doping and are at least an order of magnitude higher than those for the ones without N-doping or with neutral N-doping (such as graphitic, pyridinic, and pyrrolic ones). Our results highlight the possibility for this modified porous 3D graphene to possess both high selectivity and large adsorption for carbon capture, enhancing its commercial viability." @default.
• W4311529882 created "2022-12-26" @default.
• W4311529882 creator A5020632441 @default.
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• W4311529882 date "2022-12-05" @default.
• W4311529882 modified "2023-09-23" @default.
• W4311529882 title "Improving CO₂ capture in porous 3D-graphene by cationic nitrogen doping" @default.
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• W4311529882 doi "https://doi.org/10.1063/5.0129554" @default.
• W4311529882 hasPublicationYear "2022" @default.
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