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

Publisher:
Royal Society of Chemistry
Publication Type:
Journal Article
Citation:
RSC Advances, 2015, 5 (63), pp. 50975 - 50982
Issue Date:
2015-01-01
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© The Royal Society of Chemistry 2015. Identifying stable systems with high CO < inf > 2 < /inf > adsorption capacity is an essential goal in CO < inf > 2 < /inf > capture and storage technologies. We have carried out a comprehensive first-principles study to explore the CO < inf > 2 < /inf > 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 CO < inf > 2 < /inf > 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 CO < inf > 2 < /inf > molecules. CO < inf > 2 < /inf > capture involves significant charge transfer between the CO < inf > 2 < /inf > molecule and the dopant-vacancy complexes, where defective graphene acts as a charge reservoir for binding CO < inf > 2 < /inf > molecules. Some systems are predicted to involve the formation of a bent CO < inf > 2 < /inf > anion. Ca-doped single- and double-vacancy graphene systems, however, readily form oxides upon reaction with CO < inf > 2 < /inf > , thus they are less reusable for CO < inf > 2 < /inf > capture.
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