  Carbon dioxide fixation and storage constitute a drastically important
problem for the humanity nowadays. We hereby publish a new solution based on
the alkaline earth salts with a weakly coordinating anion,
tetrakis(pentafluorophenyl)borate. The proposed solution was validated using a
robust combination of global minimum search and molecular dynamics simulations
utilizing a well-tested, reliable semiempirical Hamiltonian to monitor chemical
reactions. Calcium tetrakis(pentafluorophenyl)borate captures 5.5 CO2 molecules
per mole, whereas barium tetrakis(pentafluorophenyl)borate captures 3.6 CO2
molecules per mole. These capacities are much higher, as compared to the
established carbonate technology, which fixes only one CO2 molecule per one
metal atom. The conducted simulations reveal that electrostatic binding of CO2
to alkaline earth cations is more technologically interesting than formation of
carbonate salts. Our simulation results can be directly validated by sorption
measurements.
