
DFT calculation of K2CO3/TiO2 based CO2 capture
https://doi.org/10.1016/j.ccst.2021.100011 “Qin et al. studied the detail mechanism of CO2 capture by the (110) surface of K2CO3/TiO2. The co-adsorption of H2O and CO2 mainly occurred at the interfaces

https://doi.org/10.1016/j.ccst.2021.100011 “Qin et al. studied the detail mechanism of CO2 capture by the (110) surface of K2CO3/TiO2. The co-adsorption of H2O and CO2 mainly occurred at the interfaces

https://doi.org/10.1016/j.ccst.2021.100011 “Electronic structural and phonon properties of K2CO3•1.5H2O were studied by the density functional theory (DFT) and phonon lattice dynamics to better clarify the carbonation pathways of potassium-based adsorbents (Fig. 4). K2CO3•1.5H2O

https://doi.org/10.1016/j.ccst.2021.100011 “Unravelling carbonation pathways is particularly important for potassium-based adsorbents, because it offers insights into identifying the rate-limiting step, and this further provides significant guidance for the
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