First Principle Material Genome Approach for All Solid‐State Batteries

Abstract

Due to ever‐increasing concern about safety issues in using alkali metal ionic batteries, all solid‐state batteries (ASSBs) have attracted tremendous attention. The foundation to enable high‐performance ASSBs lies in delivering ultra‐fast ionic conductors that are compatible with both alkali anodes and high‐voltage cathodes. Such a challenging task cannot be fulfilled, without solid understanding covering materials stability and properties, interfacial reactions, structural integrity, and electrochemical windows. Here in this work, we will review recent advances on fundamental modeling in the framework of material genome initiative based on the density functional theory (DFT), focusing on solid alkali batteries. Efforts are made in offering a dependable road chart to formulate competitive materials and construct “better” batteries.

Net‐C18: A Predicted Two‐Dimensional Planar Carbon Allotrope and Potential for an Anode in Lithium‐Ion Battery

“…Due to the stability and metallic property of net‐C18, it has a promising application for an anode in lithium‐ion batteries (LIBs). [ 42–46 ] The adsorption energy of Li atoms adsorbed on net‐C18 are defined as , where , and are the energies of Li atoms adsorbed on net‐C18, bare net‐C18 and one Li atom of lithium bulk metal, and n is the number of the adsorbed Li atoms.…”

Progress and Challenges for All‐Solid‐State Sodium Batteries

“…There are still two issues facing sodium metal anode that significantly restrict its practical application. [ 6,170 ]…”

Transport of Sodium Ions in Solids: Progress in First‐Principle Theoretical Formulation of Potential Solid Sodium‐Ion Electrolytes

“…As is covered in the last section, the electrochemical windows can be readily assessed using DFT simulation. Some efforts have been made in addressing the wider interfacial problems covering energetics behind interfacial reactions, electrochemical windows, mechanical properties, and so on [57,58,87,97,98] …”

“…This is particularly true for developing solid battery materials beyond the LIB technologies such as solid SIBs, when initial efforts to extend the Li‐SSE systems into Na‐SSEs have been miserably unsuccessful. Encouragingly, significant advances have been made in establishing first principle frameworks towards formulating solid battery materials, so that a fundamental basis can be established in the spirit of Materials Genome Initiative or materials informatics, which relies on fundamental materials information to predict potential new formulae towards quickened experimental exploitation [56–58] . Here in this work, we have carried out a perspective review of the recent advances in theoretical modeling of solid sodium ion conductors, aiming to outline fundamental insights to guide DFT formulation of novel electrolytes for solid sodium ion batteries.…”