2017/06/27 by Vitaly V. Chaban, Chaban, Vitaly V., Nadezhda A. Andreeva +3
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Carbon Dioxide Capture Technologies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum, superfluid, helium dynamics
paper · pdf · doi:10.48550/arxiv.1706.09036
openalex publication_date 2017/06/27 · openalex created_date 2022/10/04 · openalex updated_date 2026/07/28
Carbon dioxide fixation and storage constitute a drastically important\nproblem for the humanity nowadays. We hereby publish a new solution based on\nthe alkaline earth salts with a weakly coordinating anion,\ntetrakis(pentafluorophenyl)borate. The proposed solution was validated using a\nrobust combination of global minimum search and molecular dynamics simulations\nutilizing a well-tested, reliable semiempirical Hamiltonian to monitor chemical\nreactions. Calcium tetrakis(pentafluorophenyl)borate captures 5.5 CO2 molecules\nper mole, whereas barium tetrakis(pentafluorophenyl)borate captures 3.6 CO2\nmolecules per mole. These capacities are much higher, as compared to the\nestablished carbonate technology, which fixes only one CO2 molecule per one\nmetal atom. The conducted simulations reveal that electrostatic binding of CO2\nto alkaline earth cations is more technologically interesting than formation of\ncarbonate salts. Our simulation results can be directly validated by sorption\nmeasurements.\n