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. 2024 Sep 5;40(37):19332–19342. doi: 10.1021/acs.langmuir.4c00890

Figure 11.

Figure 11

(A–D) Minimum energy path for computation of the energy barrier (activation energy) of the hydrolysis reaction (ΔEa) along with the associated energy change in reaction enthalpy (ΔH), including (KOH)1–4 absorbents surrounded by hydration shells with the contribution of vdW interactions as presented for four models (1–4), respectively.