The sequestration of CO2 in geological formations may be used to mitigate global warming. A substantial amount of fundamental chemistry knowledge is still needed to ensure that the CO2 does not have additional environmental impacts and that it remains in the subsurface. The supercritical CO2 that is pumped into the ground will interact with H2O and with various minerals. The properties and reactions of H2O-CO2 nanoclusters have been calculated at high levels of electronic structure theory and will be discussed. Issues with the electronic structure methods will be discussed. A surprising result is that CO2 clusters can impact the hydrogen bonding in small H2O clusters, which may impact reactivity. The important role of Lewis acid-base interactions in determining the structure of the clusters will be discussed. The role of metal cations on these properties will also be described. This work is supported by the U.S. DOE Office of Science (BES).

Computational studies of the properties of H<sub>2</sub>O-CO<sub>2</sub> nanoclusters

245th National Meeting (2013)

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Computational studies of the properties of H2O-CO2 nanoclusters

Computational studies of the properties of H₂O-CO₂ nanoclusters