Two-dimensional Hydrogen Hydrate: Structure and Stability
Two-dimensional hydrogen hydrate’s structures and stability were investigated in this work by Density Functional Theory. It was in line with expectations that the occupied cages became more stable after confining them between two parallel hydrophobic sheets. The four two-dimensional hydrogen hydrate crystals — BLHH-I, BLHH-II, BLHH-III and BLHH-IV — we predicted were much more stable in a restricted environment than in a free environment, even close to or exceeding the conventional hydrogen hydrate. Besides, we found that the stability of the two-dimensional hydrate is inversely related to the increase in temperature. Our work highlights that two-dimension hydrate provides a new research idea for the field of storing hydrogen.