Analyzing the Total Attractive Force and Hydrogen Storage on Two-Dimensional MoP2 at Different Temperatures Using a First-Principles Molecular Dynamics Approach.

We performed first-principle molecular dynamics (FPMD) calculations to test the total attraction force on a physisorbed molecule at a given temperature and ambient pressure and applied it to the hydrogen storage on the 2D material MoP2. We considered a pristine material and one with 12.5% of Mo vacancies.