Masanobu Nakayama

Oxygen transport in rare-earth oxide (RE(2)O(3)) doped CeO(2) with fluorite structure has attracted considerable attention owing to both the range of practical usage (e.g., fuel cells, sensors, etc.) and the fundamental fascination of fast oxide ion transport in crystalline solids. Using density-functional theory, we have calculated the formation energies of point defects and their migration properties in RE(2)O(3) doped CeO(2)(RE = Sc, Y, La, Nd, Sm, Gd, Dy, and Lu). The calculated results show

In this paper, the electrochemical properties and performances of all-solid-state lithium polymer batteries (LPBs) using standard PEO-based solid-state polymer electrolytes (SPEs) are reported and discussed. The assembled cell showed stable charge–discharge cycles (>150 cycles) at 30 °C. This is due to desirable solid electrolyte interface (SEI) film formation at the SPE | cathode interface at the first cycle indicated by activation energy measurements for interfacial Li ion exchange reaction. H

Abstract Solid‐state lithium polymer secondary batteries (LPB) are fabricated with a two‐electrode‐type cell construction of Li|solid‐state polymer electrolyte (SPE)|LiFePO 4 . Plasticizers of poly(ethylene glycol) (PEG)‐borate ester (B‐PEG) or PEG‐aluminate ester (Al‐PEG) are added into lithium‐conducting SPEs in order to enhance their ionic conductivity, and lithium bis‐trifluoromethansulfonimide (LiTFSI) is used as the lithium salt. An improvement of the electrochemical properties is observed

Insight into electron exchange in LiCoPO4 electrodes for high-voltage lithium ion battery is presented using X-ray absorption spectroscopy (XAS). Despite the formation of the isolated valence electrons around the Co ion, O K-edge XAS reveals clear evidence that the hybridized orbital between Co and O plays an important role in the electron exchange arising from the electrochemical Li extraction.

The migration of lithium (Li) ions in electrode materials is an important factor affecting the rate performance of rechargeable Li ion batteries. We have examined Li migration in spinels LiMn(2)O(4), LiCo(2)O(4), and LiCo(1/16)Mn(15/16)O(4) by means of first-principles calculations based on density functional theory (DFT). The results showed that the trajectory of the Li jump was straight between the two adjacent Li ions for all of the three spinel compounds. However, there were significant diff

Hereunder presented is an AC impedance spectroscopic study of the lithium-inserted material LixLa1/3NbO3. Two semicircles were noted in accordance with the plots given as the complex impedance in the frequency region of 0.5 to 5000 Hz at room temperature, and these two semicircles made variation accompanied with the composition x. The dependence of the impedance spectra on the lithium salt concentration and temperature was examined, and it is explained that these two semicircles were in relation

The research and development of rechargeable all-ceramic lithium batteries are vital to realize their considerable advantages over existing commercial lithium ion batteries in terms of size, energy density, and safety. A key part of such effort is the development of solid-state electrolyte materials with high Li(+) conductivity and good electrochemical stability; lithium-containing oxides with a garnet-type structure are known to satisfy the requirements to achieve both features. Using first-pri

Investigation on variation of the electronic structure accompanying the electrochemical lithium insertion into the perovskite type oxide, (Li,La)TiO3, has been carried out by X-ray absorption spectroscopy (XAS). During the electrochemical lithium insertion, titanium ion reduced its oxidation state from Ti4+ to Ti3+, while La3+ does not contribute to the reduction reaction resulting from Ti K-edge and La L3-edge XAS, respectively. Furthermore, O K-edge XAS showed marked spectral changes with elec

Experimental Bayesian optimization for Li ion conductivity in NASICON-type LiZr₂(PO₄)₃.

Ceria based oxides are regarded as key oxide materials for energy and environmental applications, such as solid oxide fuel cells, oxygen permeation membranes, fuel cell electrodes, oxygen storage, or heterogeneous catalysis. This great versatility in applications is rendered possible by the fact that rare earth-doped ceria is a pure oxygen ion conductor while undoped ceria, CeO(2-δ), is a mixed oxygen ion-electron conductor. To get deeper insight into the mixed conduction mechanism of oxygen ion

A novel polar oxide of ZnSnO3 with LiNbO3-type structure has been investigated using first-principles density functional theory. The calculated pressure dependence of the phase stability in the ternary Zn2+Sn4+O2− system confirms the experimental results and detailed mechanism of the pressure-induced phase transition (see Fig.). High spontaneous polarization of 56.9 °C cm−2 is calculated by the Berry-phase approach, and it is attributed to the large displacement of Zn2+ and its strong ionicity

Abstract Interest in all‐solid‐state Li‐ion batteries (LIBs) using non‐flammable Li‐conducting ceramics as solid electrolytes has increased, as safe and robust batteries are urgently desired as power sources for (hybrid) electric vehicles. However, the low Li‐ion conductivities of ceramics have hindered all‐solid‐state LIB commercialization; many researchers have attempted to develop fast Li‐ion conductors. We introduce two efficient high‐throughput computational approaches for materials explora