期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 115, 期 22, 页码 10990-10995出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp201786h
关键词
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资金
- EPSRC SUPERGEN Initiative under UK-SHEC [GR/S26965/01, EP/E040071/1]
- EPSRC SUPERGEN Initiative under STEPCAP [EP/G061785/1]
- EPSRC SUPERGEN Initiative [GR/S52636/01, EP/E046193/1]
- EPSRC [EP/E046193/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/E046193/1, GR/S52636/01] Funding Source: researchfish
We report a first-principles study of a CO2 gas-sorbent material consisting of calcium atoms and carbon-based nanostructures. In the low gas pressure regime, we find that Ca decoration of nanotubes and graphene possess unusually large CO2 uptake capacities (similar to 0.4-0.6 g CO2/g sorbent) as a result of their topology and a strong interaction between the metal dopants and CO2 molecules. Decomposition of the gas-loaded nanomaterials into CO gas and calcium oxide (CaO) is shown to be thermodynamically favorable; thus performance of the carbon capture process is further enhanced via formation of calcium carbonate (CaCO3). Gas adsorption CO2/N-2 selectivity issues have been also addressed with the finding that N-2 molecules bind to the metal-doped surfaces more weakly than CO2 molecules. The predicted molecular binding and accompanying gas selectivity features strongly suggest the potential of Ca-doped carbon materials for CO2 capture applications.
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