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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: Silicon carbide monolayer with alkali and alkaline earth metal adatoms for H2 storage: A computational study

Autores UNAM:
LUIS ANTONIO PEREZ LOPEZ;

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Autores externos:

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Idioma:

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Año de publicación:
2019

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Palabras clave:

Adatoms; Alkaline earth metals; Alkalinity; Bond strength (chemical); Calculations; Environmental impact; Fuel cells; Gas adsorption; Hydrogen storage; Molecules; Silicon carbide; Adsorption energies; Alkaline earth metal atoms; Computational studies; First-principles calculation; Fuel cell system; Hydrogen adsorption; Silicon carbides (SiC); Surface-to-volume ratio; Monolayers

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Resumen:

Given their great surface-to-volume ratio, bidimensional monolayers are ideal for hydrogen storage in fuel cell systems. It has been demonstrated that the silicon carbide (SiC) monolayer has a sp2 hybridization which makes it an alternative to graphene. In this work, the hydrogen adsorption properties of a silicon carbide monolayer decorated with alkali and alkaline earth metal atoms are analysed by means of first-principles calculations. The results suggest that the adatoms cause little distortion to the monolayer, and they tend to be adsorbed on sites above Si atoms. The adatoms act as adsorption sites for H2 molecules: up to seven molecules can be adsorbed by K, Mg and Ca. The adsorption energies suggest that H2 molecules are physisorbed over the decorated SiC monolayer, which means that no chemical bonds are created between H2 and the adatoms. This is beneficial because the breaking of chemical bonds, which would be needed to make use of the stored H2, is energetically expensive. These results add to a continuing effort to develop efficient means of reversible hydrogen storage. © 2019 Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems.All rights reserved.

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Entidades citadas de la UNAM:

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Fuente:


ISBN:
9788361506515
Editorial:
Institute of Thermal Technology

Tipo de producto:
Conference Paper