Version 1
: Received: 1 June 2024 / Approved: 3 June 2024 / Online: 3 June 2024 (12:08:38 CEST)
How to cite:
Viquez, A. L. M.; Torres, O. S.; Solís, L. F. M. A Novel First-Principles Molecular Dynamics Approach for Testing the Attraction Forces in Hydrogen Storage on a 2D Material at Different Temperatures. Preprints2024, 2024060067. https://doi.org/10.20944/preprints202406.0067.v1
Viquez, A. L. M.; Torres, O. S.; Solís, L. F. M. A Novel First-Principles Molecular Dynamics Approach for Testing the Attraction Forces in Hydrogen Storage on a 2D Material at Different Temperatures. Preprints 2024, 2024060067. https://doi.org/10.20944/preprints202406.0067.v1
Viquez, A. L. M.; Torres, O. S.; Solís, L. F. M. A Novel First-Principles Molecular Dynamics Approach for Testing the Attraction Forces in Hydrogen Storage on a 2D Material at Different Temperatures. Preprints2024, 2024060067. https://doi.org/10.20944/preprints202406.0067.v1
APA Style
Viquez, A. L. M., Torres, O. S., & Solís, L. F. M. (2024). A Novel First-Principles Molecular Dynamics Approach for Testing the Attraction Forces in Hydrogen Storage on a 2D Material at Different Temperatures. Preprints. https://doi.org/10.20944/preprints202406.0067.v1
Chicago/Turabian Style
Viquez, A. L. M., Osiris Salas Torres and Luis Fernando Magaña Solís. 2024 "A Novel First-Principles Molecular Dynamics Approach for Testing the Attraction Forces in Hydrogen Storage on a 2D Material at Different Temperatures" Preprints. https://doi.org/10.20944/preprints202406.0067.v1
Abstract
Our study utilized density functional theory (DFT) to explore a 2D MoP2 surface for hydrogen storage. Optimization determined a gravimetric capacity for pristine MoP2 of 5.72%, with an adsorption energy of ‒ 0.13 eV/molecule. For this surface with 12.5% Mo vacancies, we achieved 6.02% and ‒ 0.14 eV/molecule. We then introduced a novel criterion to test the attraction forces in hydrogen storage at a given temperature. This involved a first-principles molecular dynamics approach at various temperatures. To determine the number of molecules adsorbed on the surface at temperature T1, we conducted an FPMD calculation at T1, using the optimization as the initial system configuration. Subsequently, we performed a second FPMD calculation at a temperature T2 (with T2 ‹‹ T1), using the stable configuration of the first FPMD calculation as the initial configuration. If there were attraction forces on the molecules, they would move towards the surface. We identified as adsorbed molecules at temperature T1, only those that moved back toward the surface at temperature T2. The defective surface gave the best gravimetric capacity, ranging from 5.27% at 300 K to 6.02% at 77 K. The latter met the requirement from the US-DOE, indicating the potential practical application of our research in hydrogen storage.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
