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Título del libro: Ecos 2019 - Proceedings Of The 32nd International Conference On Efficiency, Cost, Optimization, Simulation And Environmental Impact Of Energy Systems
Título del capítulo: First-principles study on the adsorption of hydrogen molecules on alkali-decorated germanene for energy storage

Autores UNAM:
LUIS ANTONIO PEREZ LOPEZ;

Autores externos:

Idioma:

Año de publicación:
2019

Palabras clave:

Atoms; Calculations; Density functional theory; Environmental impact; Honeycomb structures; Hydrogen storage; Molecules; Physisorption; Adsorption energies; Adsorption properties; Alternative energy source; Binding strength; First-principles study; Geometrical structure; Hydrogen molecule; Hydrogen storage capacities; Gas adsorption

Resumen:

We have performed density functional theory-based calculations to study the geometrical structures and stability of pristine germanene, alkali atoms-adsorbed germanene and also the adsorption properties of H2 molecules, ranging from one to seven molecules, on alkali atoms-decorated germanene. Using the information of adsorption energy of alkali atoms at different adsorption sites of a germanene supercell, it has been observed that the position at the center of one of the hexagons of the honeycomb structure is the preferred site for the adsorption of the alkali atoms. On comparing adsorption energy per H2 molecule on pristine and alkali atoms-adsorbed germanene, we find that the presence of alkali atoms enhances the binding strength of H2 molecules. The adsorption energy of the H2 molecules to the alkali atoms is in the range of physisorption. The K-decorated germanene has the largest storage capacity, being able to bind up to seven H2 molecules. These results may lead to materials with more hydrogen storage capacity for use in alternative energy sources. © 2019 Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems.All rights reserved.

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