Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 9, Issue 35, Pages 30002-30013Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsami.7b10836
Keywords
graphdiyne; porous carbon materials; CO2 adsorption; functional groups; Li doping
Funding
- Natural Science Foundation of Shandong Province [ZR2015BQ009, ZR2016BL12]
- Qingdao independent innovation program [16-5-1-88-jch]
- Fundamental Research Funds for the Central Universities [15CX05068A, 15CX08010A]
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The graphdiyne family has attracted a high degree of concern because of its intriguing and promising properties. However, graphdiyne materials reported to date represent only a tiny fraction of the possible combinations. In this work, we demonstrate a computational approach to generate a series of conceivable graphdiyne-based frameworks (GDY-Rs and Li@GDY-Rs) by introducing a variety of functional groups (R = -NH2, -OH, -COOH, and -F) and doping metal (Li) in the molecular building blocks of graphdiyne without restriction of experimental conditions and rapidly screen the best candidates for the application of CO2 capture and sequestration (CCS). The pore topology and morphology and CO2 adsorption and separation properties of these frameworks are systematically investigated by combining density functional theory (DFT) and grand canonical Monte Carlo (GCMC) simulations. On the basis of our computer simulations, combining Li doping and hydroxyl groups strategies offer an unexpected synergistic effect for efficient CO2 capture with an extremely CO2 uptake of 4.83 mmol/g at 298 K and 1 bar. Combined with its superior selectivity (13 at 298 K and 1 bar) for CO2 over CH4, Li@GDY-OH is verified to be one of the most promising materials for CO2 capture and separation.
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