Dialing in Direct Air Capture of CO2 by Crystal Engineering of Bisiminoguanidines

• DOI: 10.1002/cssc.202001114
• Publication Date: 2020-07-20T17:09:00Z
• Authors: Radu Custelcean; Neil J. Williams; Xiaoping Wang; Kathleen A. Garra...; Halie J. Martin; Michelle K. Kidder; Alexander S. Ivanov; Vyacheslav S. Bry...
• Keywords: Crystal Engineering

Abstract Direct air capture (DAC) technologies that extract carbon dioxide from the atmosphere via chemical processes have potential to restore atmospheric CO 2 concentration an optimal level. This study elucidates structure‐property relationships in DAC by crystallization of bis(iminoguanidine) (BIG) carbonate salts. Their crystal structures are analyzed X‐ray and neutron diffraction accurately measure key structural parameters including molecular conformations, hydrogen bonding, π‐stacking. Experimental measurements properties, such as aqueous solubilities regeneration energies temperatures, complemented first‐principles calculations lattice hydration free energies, well reactions with , BIG regenerations. Minor modifications structure BIGs found result major changes within series, leading enhanced DAC.