On carbon dioxide capture: An accurate ab initio study of the Li3N + CO2 insertion reaction

The picture of an insertion reaction with formation of a fully lithiated carbamate is presented inspired in recent experimental information and based on accurate electronic structure calculations. A study is performed of the Li3N + CO2 reaction, which was recently suggested as a candidate to capture carbon dioxide and yield useful chemicals. Investigated in the gas phase, the results predict Li3N to leave its planar equilibrium form when capturing CO2 that bends itself during the capture process. A species with the sum formula Li3NCO2 is formed which, jointly with its fragments, is characterized in detail by Moller-Plesset perturbation theory and the coupled cluster method. The practical interest of the title reaction and work ahead are also assessed. (C) 2014 Elsevier B.V. All rights reserved.