Like the DFT calculations described in the preceding subsection, DFT-based AIMD simulations made use of the CP2K package, also using the rev-vdW-DF2 exchange-correlation functional, GTH pseudopotentials, and double-zeta basis sets. The AIMD simulations were carried out in the 𝑁𝑉𝑇 ensemble for T = 298 K, using a Nosé-Hoover thermostat (time constant 50 fs).