Fig. 2

3D-RISM calculation results for the hydrated ions confined in the MXene microslit. a, b Oxygen and hydrogen distributions of ion intercalated Ti₂CT_x·nH₂O. Ti (dark cyan), C (brown), O (red), F (gray), Cl (green), and H (pale pink) atoms are shown. c Radial distribution functions of ion–oxygen and ion–hydrogen distances. d, e, f Hydrogen and oxygen atomic density profiles along the c axis (perpendicular to the MXene layers) in hydrous, Rb⁺ intercalated, and Li⁺ intercalated Ti₂CT_x·nH₂O. The optimized n values are 0.5, 0.8, and 1.35 for the hydrous, Rb⁺ intercalated, and Li⁺ intercalated MXenes, respectively, and these values are consistent with the thermogravimetric experimental results (Supplementary Fig. 14b)