Here, we conceptualize the defects engineering as an innovative bottom-up approach for exploring the molecular origin of the dopant-induced promotion of gas enclathration in water lattices as well as tailoring these beneficial effects for applications. First, it is a consensus that the lattice of pristine ice is relatively rigid with long-lived H-bonds. Molecular dynamics simulations indicated that the migration of gas molecules in the water lattice occurs via the inter-cage hopping mechanism. When ice is exposed to a gas environment such as methane or CO 2 , the respective gas hydrate is formed at the ice surface first. The subsequent evolution of gas hydrate formation necessitates a series of inter-cage hopping of gas molecules toward the bulk phase of ice. The rigidity of pristine ice lattice creates a physical barrier for the diffusion (hopping) of gas molecules and results in a slow and incomplete gas enclathration in pure ice.