Atomic-scale investigation of cation doping and defect clustering in the anti-perovskite Na₃OCl sodium-ion conductor

Abstract

Solid-state batteries present potential advantages over their liquid-based electrolyte equivalents, including enhanced safety and increased energy density. In the search for novel solid electrolytes, the anti-perovskite family of materials are...

Elucidating the effect of intrinsic defects on the dosimetric properties of the MgB4O7compound: an atomistic simulation approach

“…4). There are materials that present a negative value of the solution energy (intrinsic 42 and extrinsic 48,49 defect formation energy), wherein the formation of interstitial oxygen defects, e.g., is favoured by increasing the partial pressure of oxygen. [50][51][52][53][54] Indeed, these results are in agreement with studies…”

Organoboron- and Cyano-Grafted Solid Polymer Electrolytes Boost the Cyclability and Safety of High-Voltage Lithium Metal Batteries

“…Solid-state electrolytes can be generally classified into inorganics and polymers. Inorganic solid-state electrolytes, including garnet, , NASICON, , perovskite, , antiperovskite, , and sulfide, , usually exhibit excellent ionic conductivity, mechanical strength, and nonflammability. However, their brittleness and poor contact with the electrodes make them difficult to adapt to the present lithium battery manufacturing processes .…”

Theoretical Prediction of Spinel Na2InxSc0.666−xCl4 and Rock‐Salt Na3In1−xScxCl6 Superionic Conductors for All‐Solid‐State Sodium‐Ion Batteries

“…Oxidebased sodium solid electrolytes have been developed as another typical series of electrolytes for ASSSIBs, for example, 𝛽-Al 2 O 3 , Na 3.4 Sc 0.4 Zr 1.6 (SiO 4 ) 2 (PO 4 ), NASICON NaZr 2 (PO 4 ) 3 , and anti-perovskite (Na 3 OCl and Na 3 OBr). [18][19][20][21][22][23][24][25][26] They have displayed higher air stabilities and better electrode compatibilities than the sulfide electrolytes, but their ionic conductivities are slightly lower and their intrinsic brittleness will add more challenges for cell manufacturing. Other inorganic materials, such as complex hydrides, [27] have also been studied but received much less attention than the sulfide-and oxide-based electrolytes due to the unsatisfying ionic conductivity.…”