Multiple CO<inf>2</inf> capture in stable metal-doped graphene: A theoretical trend study

Tawfik, SA; Cui, XY; Ringer, SP; Stampfl, C

Multiple CO<inf>2</inf> capture in stable metal-doped graphene: A theoretical trend study

Tawfik, SA

Cui, XY Ringer, SP Stampfl, C

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Publication Type:: Journal Article
Citation:: RSC Advances, 2015, 5 (63), pp. 50975 - 50982
Issue Date:: 2015-01-01

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Field	Value	Language
dc.contributor.author	Tawfik, SA https://orcid.org/0000-0003-3592-1419	en_US
dc.contributor.author	Cui, XY	en_US
dc.contributor.author	Ringer, SP	en_US
dc.contributor.author	Stampfl, C	en_US
dc.date.issued	2015-01-01	en_US
dc.identifier.citation	RSC Advances, 2015, 5 (63), pp. 50975 - 50982	en_US
dc.identifier.uri	http://hdl.handle.net/10453/117043
dc.description.abstract	© The Royal Society of Chemistry 2015. Identifying stable systems with high CO2 adsorption capacity is an essential goal in CO2 capture and storage technologies. We have carried out a comprehensive first-principles study to explore the CO2 capture capacity of 16 representative metal-doped graphene systems where the metal dopants can be stabilized by single- and double-vacancies. The maximum number of adsorbed CO2 molecules was determined by a combination of adsorption energy and bond distance criteria. Generally, while the double-vacancy can bind metal dopants more strongly than the single-vacancy, single-vacancy graphene with metal dopants are better sorbents, with each Ca, Sc and Y dopant binding up to 5 CO2 molecules. CO2 capture involves significant charge transfer between the CO2 molecule and the dopant-vacancy complexes, where defective graphene acts as a charge reservoir for binding CO2 molecules. Some systems are predicted to involve the formation of a bent CO2 anion. Ca-doped single- and double-vacancy graphene systems, however, readily form oxides upon reaction with CO2, thus they are less reusable for CO2 capture.	en_US
dc.relation.ispartof	RSC Advances	en_US
dc.relation.isbasedon	10.1039/c5ra09876a	en_US
dc.title	Multiple CO<inf>2</inf> capture in stable metal-doped graphene: A theoretical trend study	en_US
dc.type	Journal Article
utslib.citation.volume	63	en_US
utslib.citation.volume	5	en_US
utslib.for	0303 Macromolecular and Materials Chemistry	en_US
utslib.for	03 Chemical Sciences	en_US
pubs.embargo.period	Not known	en_US
pubs.organisational-group	/University of Technology Sydney
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
utslib.copyright.status	open_access
pubs.issue	63	en_US
pubs.publication-status	Published	en_US
pubs.volume	5	en_US

Abstract:

© The Royal Society of Chemistry 2015. Identifying stable systems with high CO2 adsorption capacity is an essential goal in CO2 capture and storage technologies. We have carried out a comprehensive first-principles study to explore the CO2 capture capacity of 16 representative metal-doped graphene systems where the metal dopants can be stabilized by single- and double-vacancies. The maximum number of adsorbed CO2 molecules was determined by a combination of adsorption energy and bond distance criteria. Generally, while the double-vacancy can bind metal dopants more strongly than the single-vacancy, single-vacancy graphene with metal dopants are better sorbents, with each Ca, Sc and Y dopant binding up to 5 CO2 molecules. CO2 capture involves significant charge transfer between the CO2 molecule and the dopant-vacancy complexes, where defective graphene acts as a charge reservoir for binding CO2 molecules. Some systems are predicted to involve the formation of a bent CO2 anion. Ca-doped single- and double-vacancy graphene systems, however, readily form oxides upon reaction with CO2, thus they are less reusable for CO2 capture.

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http://hdl.handle.net/10453/117043