Wang, DeyuOuyang, ChuyingDrezen, ThierryExnar, IvanKay, AndreasKwon, Nam-HeeGouerec, PascalMiners, James H.Wang, MingkuiGraetzel, Michael2011-12-162011-12-162011-12-16201010.1149/1.3271112https://infoscience.epfl.ch/handle/20.500.14299/75785WOS:000273222700017HPL SA report the modification of the electrochemical performance of lithium manganese phosphate (LiMnPO4) via Mn-site bivalent substitution. Manganese (10%) is substituted with iron, nickel, magnesium, or zinc. These substituents are shown via an X-ray to form solid solutions. The choice of substituent is demonstrated to have a strong influence on the electrochemical performance. The optimum performance improvement was achieved when 10% of Fe is substituted. This is ascribed to a smaller crystallite and a higher electronic conductivity observed in this material: Presumably Fe plays a role in hindering the crystallite growth and in increasing the carrier's transportation. Electronic structures were calculated by density function theory to understand the different influences of substitute cations.density functional theoryelectrical conductivityelectrochemistryelectronic structurelithium compoundsmanganese compoundssecondary cellssolid solutionsstoichiometryRechargeable Lithium BatteriesLifepo4 Synthesis RoutesCathode MaterialsPhospho-Olivines1St PrinciplesIon BatteriesLixmpo4 MPerformanceIronConductivitytext::journal::journal article::research article