Honeycomb layered oxides have attracted {recent|current} {attention|interest|focus|consideration} {because of|due to|as a result of} their {rich|wealthy} crystal chemistry. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, the atomistic mechanisms of cationic transport in these structures {remain|stay} vastly unexplored. Herein, we {perform|carry out|execute} an {extensive|in depth|substantial|comprehensive}, systematic molecular dynamics study on Na2LiFeTeO6 {using|utilizing|making use of|employing|working with|applying} combined force-field and first-principles-based molecular dynamics simulations. We use are fined set of inter-atomic {potential|possible|prospective} parameters of a previously reported {potential|possible|prospective} model that represents {various|numerous|different|a variety of|several|many} structural and transport properties of this {recently|lately|not too long ago} reported promising material for all-solid-state battery applications. The present simulation study elucidates the roles of octahedral ordering and entropic contributions in Na+-ion distribution {in the|within the|inside the} ab-plane. Our theoretical simulation also develops a ring-like atomistic diffusion mechanism and relevant atomistic {energy|power} barriers that {help|assist|aid|support|enable|assistance} {to understand|to know} the origin of {fast|quick|quickly|rapidly|rapid|speedy} ion conduction in honeycomb layered oxides. 3-Chloro-1H-pyrazole Formula Prussian blue insoluble Price PMID:24238415
Headquartered in New Jersey, USA, ChemScence is a global leading manufacturer and supplier of building blocks and fine research chemicals. We now have branches in Sweden and India. Our mission is to pave the way for drug discovery by providing the most innovative chemicals with the highest-level quality for a reasonable price.
Our Catalog Products
We deliver an extensive portfolio of products, including Building Blocks,Catalysts&Ligands,Synthetic Reagents,Material Science and ADC Linkers&Protac,.ChemScene now have over 600000 Building Blocks & Intermediates in our catalog and more than 70000 of them are in stock.
For details, please refer to the ChemScene website:https://www.chemscene.com