Multiple CO2 capture in stable metal-doped graphene: A theoretical trend study

Abbas, S, Cui, X, Ringer, S and Stampfl, C 2015, 'Multiple CO2 capture in stable metal-doped graphene: A theoretical trend study', RSC Advances, vol. 5, no. 63, pp. 50975-50982.

Document type: Journal Article
Collection: Journal Articles

Title Multiple CO2 capture in stable metal-doped graphene: A theoretical trend study
Author(s) Abbas, S
Cui, X
Ringer, S
Stampfl, C
Year 2015
Journal name RSC Advances
Volume number 5
Issue number 63
Start page 50975
End page 50982
Total pages 8
Publisher Royal Society of Chemistry
Abstract 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 dopantvacancy 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.
Subject Condensed Matter Modelling and Density Functional Theory
Radiation and Matter
Quantum Chemistry
DOI - identifier 10.1039/c5ra09876a
Copyright notice © The Royal Society of Chemistry 2015
ISSN 2046-2069
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