Prediction of efficient promoter molecules of sH hydrogen hydrate: An ab initio study

The stabilizing ability of a series of promoter molecules on sH hydrogen hydrates was investigated by ab initio calculations and ab initio molecular dynamics simulations. The effect of the chemical activity of promoter molecules on the stability of the hydrogen hydrate was studied. The calculation results showed that the cohesive energy is an effective assessment indicator for the stability of the hydrate. Further, simulation results showed that the hydrogen hydrate can maintain its crystal structure for temperature ranging from 230 to 270 K, but its stability decreases with the increase of the temperature.