eV. Van der Waals interactions have den considered with the use of DFT-D3 Grimme's scheme. To simulate the rare event of water dissociation we employed constrained molecular dynamics algorithm with the Blue Moon approach for free energy gradients extraction . The distance between C layer and Ti atom was used as the reaction coordinate. All AIMD simulations were performed in the Nose-Hoover NVT ensemble with the temperature of 300 K. To estimate the activation energy of water dissociation reaction of water molecule reaction free-energy curves were integrated by trapezoidal method with dissociation distance upper limit. Activation energies of Ti release (EA) for Ti3C2Tx with different terminations are provided in Table .