Density Functional Theory for Battery Materials

Silicon and germanium are among the most promising candidates as anodes for Li-ion batteries, meanwhile their potential application in sodium- and potassium-ion batteries is emerging. The access of their entire potential requires a comprehensive understanding of their electrochemical mechanism. This Review highlights the processes taking place during the alloying reaction of Si and Ge with the alkali ions. Several associated challenges, including the volumetric expansion, particle pulverization, and uncontrolled formation of solid electrolyte interphase layer must be surmounted and different strategies, such as nanostructures and electrode formulation, have been implemented. Additionally, a new approach based on the use of layered Si and Ge-based Zintl phases is presented. The versatility of this new family permits the tuning of their physical and chemical properties for specific applications. For batteries in particular, the layered structure buffers the volume expansion and exhibits an enhanced electronic conductivity, allowing high power applications.

https://hal.archives-ouvertes.fr/hal-03066422/document

Si and Ge‐Based Anode Materials for Li‐, Na‐, and K‐Ion Batteries: A Perspective from Structure to Electrochemical Mechanism

Application of two-dimensional materials as anodes for rechargeable metal-ion batteries: A comprehensive perspective from density functional theory simulations

http://uu.diva-portal.org/smash/get/diva2:1529439/FULLTEXT01

Thermodynamics and kinetics of 2D g-GeC monolayer as an anode materials for Li/Na-ion batteries

Recent Developments of Two-Dimensional Anode Materials and Their Composites in Lithium-Ion Batteries

Mono and bi-layer germanene as prospective anode material for Li-ion batteries: A first-principles study

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Mono and bi-layer germanene as prospective anode material for Li-ion batteries: A first-principles study