Capturing Nuclear Quantum Effects in Hydrogen Diffusion through MoS2 via Machine-Learning-Enhanced Path-Integral Simulations

Ismail Eren, Ege Yigit Erbil, Maria-Judith Caisachana-Lozada +4

Hydrogen transport through layered two-dimensional (2D) materials is central to technologies such as hydrogen storage, fuel cells, and isotope separation. Among these materials, Mo…