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

Alma Lorena Marcos Viquez,

Osiris Salas Torres,

L. F. Magaña

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(22), P. 5228 - 5228

Published: Nov. 5, 2024

We performed first-principle molecular dynamics (FPMD) calculations to test the total attraction force on a physisorbed molecule at given temperature and ambient pressure applied it hydrogen storage 2D material MoP2. considered pristine one with 12.5% of Mo vacancies. By optimization, we calculated gravimetric capacity for MoP2 5.72%, an adsorption energy -0.13 eV/molecule. found 6.02% -0.14 eV/molecule defective surface. Next, our approach determine if physisorption obtained by simple optimization exists pressure. used this number molecules adsorbed surface temperature. Thus, conducted FPMD calculation T

Language: Английский

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

Alma Lorena Marcos Viquez,

Osiris Salas Torres,

L. F. Magaña

et al.

Molecules, Journal Year: 2024, Volume and Issue: 29(22), P. 5228 - 5228

Published: Nov. 5, 2024

We performed first-principle molecular dynamics (FPMD) calculations to test the total attraction force on a physisorbed molecule at given temperature and ambient pressure applied it hydrogen storage 2D material MoP2. considered pristine one with 12.5% of Mo vacancies. By optimization, we calculated gravimetric capacity for MoP2 5.72%, an adsorption energy -0.13 eV/molecule. found 6.02% -0.14 eV/molecule defective surface. Next, our approach determine if physisorption obtained by simple optimization exists pressure. used this number molecules adsorbed surface temperature. Thus, conducted FPMD calculation T

Language: Английский

Citations

0