Theoretical simulation of CO2 capture by an \text{A}{{\text{l}}_{11}}\text{Mg}_{3}^{-} cluster
Abstract
In order to have an impact on carbon emissions, new stable materials for carbon capture should be able to adsorb CO2 from a mixture of other gases efficiently. Based on density functional theory calculations, we showed that the \text{A}{{\text{l}}11}\text{Mg}3- cluster has an excellent capture capacity of CO2 and high CO2 selectivity under ambient conditions. \text{A}{{\text{l}}11}\text{Mg}3- has an O2-resist property because this cluster is similar to \text{Al}13- which contains 40 electrons with a larger energy gap. The \text{A}{{\text{l}}11}\text{Mg}3- cluster prefers to adsorb CO2 compared with CH4, H2 and N2, and the CO2 molecule can be chemically adsorbed on the cluster by overcoming a lower barrier, which originates from the introduction of the Mg atom. When seven CO2 molecules are chemically adsorbed on the cluster, the capture capacity of CO2 can reach up to 18.99 mol kg-1 this means that the \text{A}{{\text{l}}11}\text{Mg}3- cluster can be viewed as a potential candidate material for CO2 capture.
- Publication:
-
Materials Research Express
- Pub Date:
- April 2017
- DOI:
- 10.1088/2053-1591/aa5fbf
- Bibcode:
- 2017MRE.....4d6302J