Related papers: Separating cationic and anionic redox activity in …
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
We studied structural, electronic and magnetic properties of a cubic perovskite BaFeO$_{3-\delta}$ ($0 \le \delta \le 0.5$) within the density functional theory using a generalized gradient approximation and a GGA+U method. According to our…
There is a growing interest in the development of functional metal oxides with mixed ionic electronic conduction for their application in different strategic fields. In particular, ionic transport-related phenomena are of primary importance…
In recent years, impressive advances in harvesting renewable energy have led to pressing demand for the complimentary energy storage technology. Here, a high coulombic efficiency (~ 99.7%) Al battery is developed using earth-abundant…
7Li NMR diffusometry and relaxometry are combined with electrochemical impedance spectroscopy to compare the mechanisms for the dynamics and transport of lithium ions in disordered and crystalline electrolytes with argyrodite composition…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
Lithium metal batteries (LMBs), when coupled with a localized high-concentration electrolyte and a high-voltage nickel-rich cathode, offer a solution to the increasing demand for high energy density and long cycle life. However, the…
Using first principles density functional calculations, together with exact diagonalization of Fe-Mo Hamiltonian constructed in a first principles Wannier function basis, we studied the electronic structure of La doped double perovskite…
The large volume change of the silicon (Si) during lithiation and delithiation process has long been a problem impeding its application as one of the most promising anode materials for LIBs. In this paper, we proposed a conceptually new…
Double-perovskite A2BB'O6 oxides with magnetic B and B' ions and E*-type antiferromagnetic order (E*-AFM, i.e. the ++-- structure) are believed to exhibit promising multiferroic properties, and Y2CoMnO6 (YCMO) is one candidate in this…
In strongly correlated organic materials it has been pointed out that charge-ordering could also achieve electronic ferroelectricity at the same critical temperature $T_{co}$. A prototype of such phenomenon are the quasi-one dimensional…
Using first-principles density functional theory we predict a ferroelectric ground state -- driven by off-centering of the magnetic Mn$^{4+}$ ion -- in perovskite-structure BaMnO$_3$. Our finding is surprising, since the competition between…
Challenges associated with in-service mechanical degradation of Li-ion battery cathodes has prompted a transition from polycrystalline to single crystal cathode materials. Whilst for single crystal materials, dislocation-assisted crack…
Over decades, guided by the anionic group theory, the majority work has been focused on the anionic-moiety of a nonlinear optical material, however, the property guided structure modification and design on the cationic-moiety has long been…
Here we show that the B-site cation (Fe/Mo) ordering in the double-perovskite magnetoresistor, Sr2FeMoO6, is controlled by either kinetics or thermal equilibrium depending on the temperature range. In order to enhance the ordering, long…
We report the electrochemical performance and diffusion kinetics of a newly designed NASICON type Na$_{3.3}$Mn$_{1.2}$Ti$_{0.75}$Mo$_{0.05}$(PO$_4$)$_3$/C composite material as a cathode for cost-effective sodium-ion batteries. A novel…
Growing energy storage demands on lithium-ion batteries necessitate exploration of new electrochemical materials as next-generation battery electrode materials. In this work, we investigate the previously unexplored electrochemical…
Our study demonstrates that strong cationic segregation can occur in amorphous complex oxide memristors during electrical operation. With the help of analytic techniques, we observed that switching the electrical stimulation from voltage to…
To pursuit high electrochemical performance of supercapacitors based on Faradaic charge-transfer with redox reaction or absorption/desorption effect, the intercalation efficiency of electrolyte ions into electrode materials is a crucial…
The PEO3:LiCF3SO3 polymer electrolyte has attracted significant research due to its enhanced stability at the lithium/polymer interface of high conductivity polymer batteries. Experimental studies have shown that, depending on the…