Sodium manganese hexacyanomanganate, NaxMn[Mn(CN)6], {is an|is definitely an} electrochemically active Prussian blue analog (PBA) {that has|which has} been studied experimentally as an electrode material in rechargeable sodium-ion batteries. It {has a|features a|includes a} reversible {specific|particular|certain|distinct|precise} capacity of 209 mAh/g, {which is|that is|which can be} substantially {higher|greater|larger} than the theoretical {specific|particular|certain|distinct|precise} capacity of 172 mAh/g {expected|anticipated} for two reduction events {conventional|standard|traditional} {in the|within the|inside the} PBAs. It has been {suggested|recommended} the {high|higher} {specific|particular|certain|distinct|precise} capacity originates from this compound’s {unique|distinctive|special|exclusive|exceptional|one of a kind} {ability to|capability to} insert a third sodium ion per formula unit. {However|Nevertheless|Nonetheless|Even so|On the other hand|Having said that}, the plausibility of this mechanism has remained ambiguous. {Here|Right here} we use density-functional theory (DFT) {with a|having a|using a} hybrid functional to calculate the formation energies of {various|numerous|different|a variety of|several|many} oxidation states and magnetic phases {of the|from the|in the|on the|with the|of your} NaxMn[Mn(CN)6] {system|method|program|technique}. We confirm that the compound Na3Mn(II)[Mn(I)(CN)6] is, {indeed|certainly}, thermodynamically {stable|steady}. It {contains|consists of|includes} manganese(I) {and the|and also the|as well as the|along with the|plus the} sodium ions occupy the interfacial position {of the|from the|in the|on the|with the|of your} lattice subcubes. We also {provide|offer|supply|give|present|deliver} {strong|powerful|robust|sturdy} {evidence|proof} that the phase {of the|from the|in the|on the|with the|of your} {fully|totally|completely} oxidized Mn[Mn(CN)6] compound is charge-disproportionated, containing manganese(II) and manganese(IV). We proceed to show that the presence of crystalline water increases the reduction {potential|possible|prospective} {of the|from the|in the|on the|with the|of your} {system|method|program|technique} and that the hydrated compounds have theoretical crystal geometries and reduction potentials that closely match experiment. This {work|function|perform|operate} clarifies the charge-storage mechanism {in a|inside a|within a} well-known but less-understood PBA. 2126818-91-3 site Ethyl 2,2,2-triethoxyacetate Chemscene PMID:27102143
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