相关论文: Atomic-scale insights into electro-steric substitu…
Nanomaterials made of the cerium oxides CeO$_2$ and Ce$_2$O$_3$ have a broad range of applications, from catalysts in automotive, industrial or energy operations to promising materials to enhance hadrontherapy effectiveness in oncological…
An atomistic study of the order-effect occurring in Li$_{x}$CoO$_{2}$ at $x=0.5$ is presented and an explanation for the computationally and experimentally observed dip in the Li diffusivity is proposed. Configurations where a single…
The exploitation of advanced materials for novel energy, health and computing applications requires fundamental understanding of enabling physicochemical mechanisms, including ionic and electronic conductivity, defect formation processes…
Cerium-based lanthanide high-entropy oxides (LN-HEOs) are promising candidates for solid-state electrolyte (mass transport) applications due to their ability to accommodate high concentrations of oxygen vacancies while retaining a…
The identification of alternatives to the Lithium-ion battery architecture remains a crucial priority in the diversification of energy storage technologies. Accompanied by the low reduction potential of $\mathrm{Ca^{2+}/Ca}$, -2.87 V vs.…
The theoretical analysis of the process of diffusion of interstitial oxygen atoms and hydrogen molecules in silicon and germanium crystals has been performed. The calculated values of the activation energy and pre-exponential factor for an…
We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+U approach which takes into account strong on-cite Coulomb correlations for electronic…
Solid-state ionic conduction is a key enabler of electrochemical energy storage and conversion. The mechanistic connections between material processing, defect chemistry, transport dynamics, and practical performance are of considerable…
The superconducting properties of high-\tc\ materials are functions of carriers concentration, which is controlled by the concentration of defects including heterovalent cations, interstitial oxygen ions, and oxygen vacancies. Here we…
Sodium cobaltate with high Na content is a promising thermoelectric material. It has recently been reported that oxygen vacancies can alter the material properties, reducing its figure of merit. However, experimental data concerning the…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
Cerium oxide nanoparticles are known to catalyze the decomposition of reactive oxygen species such as superoxide radical and hydrogen peroxide. Herein, we examine the superoxide dismutase (SOD) and catalase (CAT) mimetic catalytic…
Tracer diffusion of the substitutional components in (CoCrFeNiMn)$_{1-x}$C$_x$ high-entropy alloys with x = 0.002, 0.005 and 0.008 (in at. fractions) is measured at elevated temperatures from 1173 to 1373 K. Two different characteristic…
Traditional approaches to identify ion-transport pathways often presume equal probability of occupying all hopping sites and focus entirely on finding the lowest migration barrier channels between them. Although this strategy has been…
We report pronounced modifications of electronic and vibrational properties induced in FeO by cation vacancies, obtained within density functional theory incorporating strong local Coulomb interactions at Fe atoms. The insulating gap of FeO…
We report the observation of a stepwise "melting" of the low-temperature Na-vacancy order in the layered transition metal oxide Na0.7CoO2. High-resolution neutron powder diffraction indicates the existence of two first-order structural…
Oxygen vacancies (VO's) are of paramount importance in influencing the properties and applications of ceria (CeO2). Yet, comprehending the distribution and nature of the VO's poses a significant challenge due to the vast number of…
Understanding transport behavior in nanoconfined environments is critical to many natural and engineering systems, including cementitious materials, yet its molecular-level mechanisms remain poorly understood. Here, molecular dynamics (MD)…
Ionic behaviors, including ion distributions and hydration characteristics at solid-liquid interfaces, are important research interests in many important applications, such as electric double-layer capacitors and water lubrication. Here, we…