Journal
JOURNAL OF MATERIALS SCIENCE
Volume 55, Issue 35, Pages 16603-16611Publisher
SPRINGER
DOI: 10.1007/s10853-020-05251-9
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Funding
- Shandong Natural Science Foundation, China [ZR2019MEM005, ZR2017MA024]
- PetroChina Innovation Foundation [2016E-0702]
- Major Scientific and Technological Projects of CNPC [ZD2019-184-001]
- Fundamental Research Funds for the Central Universities [18CX02042A, 18CX07002A, 18CX05011A, 20CX05010A]
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CO2 capture and separation over N-2 in penta-graphene (PG) slit pores (PG-x, x = 7-12) were investigated by using grand canonical Monte Carlo (GCMC) and density functional theory (DFT) simulations. GCMC results showed that PG pores exhibit high-efficiency CO(2)capture and separation over N-2. The best performing PG-8 exhibited an extraordinary CO2 adsorption capacity of 8.11 mmol/g at 1 bar and 5.56 mmol/g at 0.15 bar, respectively, with a high CO2/N-2 selectivity of 69 at 1 bar and 298 K. The relative concentration distribution analyses illustrated that gas molecules were mainly adsorbed nearby PG nanosheet at their equilibrium states. DFT results showed that CO2 had a higher adsorption energy than that of N(2)on PG nanosheet, further demonstrating PG pore as a promising material for CO2 capture and separation. [GRAPHICS] .
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