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Article: Calcium-based functionalization of carbon materials for CO2 capture: A first-principles computational study
Title | Calcium-based functionalization of carbon materials for CO<inf>2</inf> capture: A first-principles computational study |
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Authors | |
Issue Date | 2011 |
Citation | Journal of Physical Chemistry C, 2011, v. 115, n. 22, p. 10990-10995 How to Cite? |
Abstract | We report a first-principles study of a CO2gas-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 CO2uptake capacities (∼0.4-0.6 g CO2/g sorbent) as a result of their topology and a strong interaction between the metal dopants and CO2molecules. 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/N2selectivity issues have been also addressed with the finding that N2molecules bind to the metal-doped surfaces more weakly than CO2molecules. The predicted molecular binding and accompanying gas selectivity features strongly suggest the potential of Ca-doped carbon materials for CO2capture applications. © 2011 American Chemical Society. |
Persistent Identifier | http://hdl.handle.net/10722/262873 |
ISSN | 2023 Impact Factor: 3.3 2023 SCImago Journal Rankings: 0.957 |
ISI Accession Number ID |
DC Field | Value | Language |
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dc.contributor.author | Cazorla, C. | - |
dc.contributor.author | Shevlin, S. A. | - |
dc.contributor.author | Guo, Z. X. | - |
dc.date.accessioned | 2018-10-08T09:28:41Z | - |
dc.date.available | 2018-10-08T09:28:41Z | - |
dc.date.issued | 2011 | - |
dc.identifier.citation | Journal of Physical Chemistry C, 2011, v. 115, n. 22, p. 10990-10995 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10722/262873 | - |
dc.description.abstract | We report a first-principles study of a CO2gas-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 CO2uptake capacities (∼0.4-0.6 g CO2/g sorbent) as a result of their topology and a strong interaction between the metal dopants and CO2molecules. 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/N2selectivity issues have been also addressed with the finding that N2molecules bind to the metal-doped surfaces more weakly than CO2molecules. The predicted molecular binding and accompanying gas selectivity features strongly suggest the potential of Ca-doped carbon materials for CO2capture applications. © 2011 American Chemical Society. | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Physical Chemistry C | - |
dc.title | Calcium-based functionalization of carbon materials for CO<inf>2</inf> capture: A first-principles computational study | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/jp201786h | - |
dc.identifier.scopus | eid_2-s2.0-79958742918 | - |
dc.identifier.volume | 115 | - |
dc.identifier.issue | 22 | - |
dc.identifier.spage | 10990 | - |
dc.identifier.epage | 10995 | - |
dc.identifier.eissn | 1932-7455 | - |
dc.identifier.isi | WOS:000291079900009 | - |
dc.identifier.issnl | 1932-7447 | - |