CO2 capture by Li‐functionalized silicene. Issue 6 (18th May 2016)

• Record Type: Journal Article
• Authors: Zhu, Jiajie; Chroneos, Alexander; Schwingenschlögl, Udo
• Is Part Of: Physica status solidi. Volume 10:Issue 6(2016)
• Page Start: 458
• Page End: 461
• Publication Date: 2016-05-18
• Subjects: CO2 -- silicene -- Li -- functionalization -- coverage -- adsorption energy -- band gap -- density functional theory; Solid state physics -- Periodicals; 530.4105
• DOI: 10.1002/pssr.201600102
• Languages: English
• ISSNs: 1862-6254

Abstract

Abstract : CO2 capture and storage technology is of key importance to reduce the greenhouse effect. By its large surface area and sp 3 hybridization, Li‐functionalized silicene is demonstrated to be a promising CO2 absorbent that is stable up to at least 500 K and has a very high storage capacity of 28.6 mol/kg (55.7 wt%). The adsorption energy of CO2 on Li‐functionalized silicene is enhanced as compared to pristine silicene, to attain an almost ideal value that still facilitates easy release. In addition, the band gap is found to change sensitively with the CO2 coverage. (© 2016 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim) Abstract : CO2 capture and storage technologies are urgently required to reduce the greenhouse effect. Although its large surface area makes two‐dimensional silicene an interesting absorbent, weak interaction limits applications. In the present work we demonstrate that Li‐functionalized silicene not only has a high CO2 capacity but also facilitates easy release of CO2 .