Ma et al. (2023): An ab initio free energy study of the reaction mechanism and rate-limiting steps of CO2 capture by aqueous glycine

Xinyou Ma, Vyacheslav S. Bryantsev, Santanu Roy IN: Cell Reports Physical Science, 4,11, https://doi.org/10.1016/j.xcrp.2023.101642

Aqueous amino acids are promising absorbents for direct air capture (DAC) of CO₂. Herein, the authors investigate the possibility of kinetic control of CO₂ absorption with aqueous anionic glycine (GLY⁻) by employing extensive ab initio molecular dynamics simulations, free energy analysis, and reaction rate theory.

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