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- Publisher Website: 10.1021/acs.jpcc.5b06017
- Scopus: eid_2-s2.0-84942780195
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Article: Effect of Nitrogen Doping on the CO2 Adsorption Behavior in Nanoporous Carbon Structures: A Molecular Simulation Study
Title | Effect of Nitrogen Doping on the CO<inf>2</inf> Adsorption Behavior in Nanoporous Carbon Structures: A Molecular Simulation Study |
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Authors | |
Issue Date | 2015 |
Citation | Journal of Physical Chemistry C, 2015, v. 119, n. 39, p. 22310-22321 How to Cite? |
Abstract | © 2015 American Chemical Society. Nitrogen (N) doping is considered an effective design strategy to improve CO |
Persistent Identifier | http://hdl.handle.net/10722/263071 |
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 | Kumar, K. Vasanth | - |
dc.contributor.author | Preuss, Kathrin | - |
dc.contributor.author | Lu, Linghong | - |
dc.contributor.author | Guo, Zheng Xiao | - |
dc.contributor.author | Titirici, M. Magdalena | - |
dc.date.accessioned | 2018-10-08T09:29:15Z | - |
dc.date.available | 2018-10-08T09:29:15Z | - |
dc.date.issued | 2015 | - |
dc.identifier.citation | Journal of Physical Chemistry C, 2015, v. 119, n. 39, p. 22310-22321 | - |
dc.identifier.issn | 1932-7447 | - |
dc.identifier.uri | http://hdl.handle.net/10722/263071 | - |
dc.description.abstract | © 2015 American Chemical Society. Nitrogen (N) doping is considered an effective design strategy to improve CO<inf>2</inf> adsorption in carbon materials. However, experimental quantification of such an effect is riddled with difficulties, due to the practical complexity involved in experiments to control more than one parameter, especially at the nanoscale level. Here, we use molecular simulations to clarify the role of N doping on the CO<inf>2</inf> uptake and the CO<inf>2</inf>/N<inf>2</inf> selectivity in representative carbon pore architectures (slit and disordered carbon structures) at 298 K. Our results indicate that N doping shows a marginal improvement on the CO<inf>2</inf> uptake, although it can improve the CO<inf>2</inf>/N<inf>2</inf> selectivity. CO<inf>2</inf> uptake and CO<inf>2</inf>/N<inf>2</inf> selectivity are predominantly controlled by the pore architecture as well as ultra-micropores; the tendency of linear CO<inf>2</inf> molecules to lie flat on the carbon surface favors the CO<inf>2</inf> uptake in slit pore architectures rather than disordered carbon pore structures. We also demonstrated through molecular simulations that the N doping effect may be difficult to exemplify experimentally if the material has a disordered pore architecture and complex surface chemistry (such as the presence of other functional groups). | - |
dc.language | eng | - |
dc.relation.ispartof | Journal of Physical Chemistry C | - |
dc.title | Effect of Nitrogen Doping on the CO<inf>2</inf> Adsorption Behavior in Nanoporous Carbon Structures: A Molecular Simulation Study | - |
dc.type | Article | - |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1021/acs.jpcc.5b06017 | - |
dc.identifier.scopus | eid_2-s2.0-84942780195 | - |
dc.identifier.volume | 119 | - |
dc.identifier.issue | 39 | - |
dc.identifier.spage | 22310 | - |
dc.identifier.epage | 22321 | - |
dc.identifier.eissn | 1932-7455 | - |
dc.identifier.isi | WOS:000362385700008 | - |
dc.identifier.issnl | 1932-7447 | - |