Qi et al. (2024): Study on the mechanism of competitive adsorption on the surface of potassium carbonate during direct air capture process

Zhuang Qi, Xiaoping Chen, Jiliang Ma, Cai Liang, Daoyin Liu IN: Separation and Purification Technology, 358, https://doi.org/10.1016/j.seppur.2024.130250

Alkali metal-based absorbents (the active ingredient is mainly potassium carbonate or sodium carbonate) have a broad application prospect in (Direct air capture) DAC field. There is a paucity of reports on the competitive adsorption of major components of air on adsorbent surfaces. In this paper, the competitive adsorption behaviors of CO₂, H₂O, N₂, and O₂ on the surface of K₂CO₃ were investigated based on first principles and density functional theory (DFT), the synergic competition mechanism of each gas during adsorption was revealed by analyzing the parameters of adsorption energy, charge transfer, weak interactions and so on.

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