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

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 vaca...

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Bibliographic Details
Main Authors: Alma Lorena Marcos Viquez, Osiris Salas Torres, Luis Fernando Magaña Solís
Format: Article
Language:English
Published: MDPI AG 2024-11-01
Series:Molecules
Subjects:
2D materials
2D MoP<sub>2</sub>
surface forces
adsorption
Online Access:https://www.mdpi.com/1420-3049/29/22/5228
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