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Carbon dioxide fixation and storage constitute a drastically importantproblem for the humanity nowadays. We hereby publish a new solution based onthe alkaline earth salts with a weakly coordinating anion,tetrakis(pentafluorophenyl)borate. The proposed solution was validated using arobust combination of global minimum search and molecular dynamics simulationsutilizing a well-tested, reliable semiempirical Hamiltonian to monitor chemicalreactions. Calcium tetrakis(pentafluorophenyl)borate captures 5.5 CO2 moleculesper mole, whereas barium tetrakis(pentafluorophenyl)borate captures 3.6 CO2molecules per mole. These capacities are much higher, as compared to theestablished carbonate technology, which fixes only one CO2 molecule per onemetal atom. The conducted simulations reveal that electrostatic binding of CO2to alkaline earth cations is more technologically interesting than formation ofcarbonate salts. Our simulation results can be directly validated by sorptionmeasurements.

A Weakly Coordinating Anion Substantially Enhances Carbon Dioxide Fixation by Calcium and Barium Salts