Celaya, Christian A.
[Verfasser:in];
El Hachimi, Abdel Ghafour
[Verfasser:in];
Sansore Cuevas, Luis Enrique
[Verfasser:in];
Muñiz Soria, Jesús
[Verfasser:in]
Tailoring Nanostructured Materials Based on Modified Γ–Graphyne Monolayers with AU Heteroatom for Application in Energy Storage Devices
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Medientyp:
E-Book
Titel:
Tailoring Nanostructured Materials Based on Modified Γ–Graphyne Monolayers with AU Heteroatom for Application in Energy Storage Devices
:
A First Principle Study
Beschreibung:
The pristine γ –graphyne ( γ –GY) material is a widely known two-dimensional (2D) system, which is known to present Li, Na, and K adsorption capacity with high energy barriers in the diffusion of such metal ions. In this work, we have investigated by dispersion-corrected Density Functional Theory (DFT-D3) calculations, the electronic effect of Au-doped γ –graphyne (GYE-Au) monolayers in the process of adsorption and diffusion of M alkali metals (M= Li, Na, and K). The electronic structure nature of the GYE-Au monolayers corresponds to a semi-metallic behavior. According to Nudge Elastic Band (NEB) calculations, low activation energies in the diffusion of M atoms are associated with the presence of the Au atom with respect to the γ –GY monolayer. High adsorption energy values were associated with the storage capacity of the GYE-Au monolayers. The electronic storage properties such as open circuit voltage (OCV), and theoretical specific capacity (Q) were improved in the GYE-Au monolayers. This study is aimed to predict at an atomistic level that the GYE-Au monolayer could be an excellent anode 2D material for Li, Na, and K-ion batteries