ArticleMolecules (Basel, Switzerland)2024
Analyzing the Total Attractive Force and Hydrogen Storage on Two-Dimensional MoP2 at Different Temperatures Using a First-Principles Molecular Dynamics Approach.
Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
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. By optimization, we calculated a gravimetric capacity for pristine MoP2 of 5.72%, with an adsorption energy of -0.13 eV/molecule. We found 6.02% and -0.14 eV/molecule for the defective surface. Next, we applied our approach to determine if the molecular hydrogen physisorption obtained by simple energy optimization exists for a given temperature and ambient pressure. We used this approach to determine the number of molecules adsorbed on the surface at a given temperature. Thus, we conducted a FPMD calculation at temperature T
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