TY - GEN
T1 - Silicon carbide monolayer with alkali and alkaline earth metal adatoms for H2 storage
T2 - 32nd International Conference on Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems, ECOS 2019
AU - de Santiago, Francisco
AU - Arellano, Lucía
AU - Miranda, Álvaro
AU - Salazar, Fernando
AU - Pérez, Luis A.
AU - Cruz-Irisson, Miguel
N1 - Publisher Copyright:
© 2019 Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems.All rights reserved.
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
KW - 2D materials
KW - Alkali metals
KW - Density Functional Theory
KW - Hydrogen storage
KW - Silicon carbide
UR - http://www.scopus.com/inward/record.url?scp=85082739269&partnerID=8YFLogxK
M3 - Contribución a la conferencia
AN - SCOPUS:85082739269
T3 - ECOS 2019 - Proceedings of the 32nd International Conference on Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems
SP - 4319
EP - 4329
BT - ECOS 2019 - Proceedings of the 32nd International Conference on Efficiency, Cost, Optimization, Simulation and Environmental Impact of Energy Systems
A2 - Stanek, Wojciech
A2 - Gladysz, Pawel
A2 - Werle, Sebastian
A2 - Adamczyk, Wojciech
PB - Institute of Thermal Technology
Y2 - 23 June 2019 through 28 June 2019
ER -