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First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Several electrochemical and electrical energy storage devices are reported every day, with the claim of outperforming the established ones. The use of newer materials and recent advanced techniques to synthesize and/or assemble them into a…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
Perovskites are promising next-generation absorber materials for low-cost and high-efficiency solar cells. Although perovskite cells are configured similar to the classical solar cells, their operation is unique and requires development of…
Perovskite oxides hetero-structures are host to a large number of interesting phenomena such as ferroelectricity and 2D-superconductivity. Ferroelectric perovskite oxides have been of significant interest due to their possible use in…
Transition-metal perovskite oxides constitute a series of functional material systems for electronics, catalysis and energy-conversion processes, in which oxygen migration and evolution play a key role. However, the stable metal-oxygen…
Perovskite photoelectrodes are being extensively studied in search for photocatalytic materials that can produce hydrogen through water splitting. The solar-to-hydrogen efficiency of these materials is critically dependent on the…
We describe Na0.67Mn0.625Fe0.25Co0.125O2 (NMFCO), a P2-type sodium-ion battery cathode. Our composition, with significantly less Co than in an earlier study, shows discharge capacity close to 190 mAhg-1 and specific energy density exceeding…
The understanding of oxygen reduction reaction (ORR) activity on perovskite oxide surfaces is essential for promising future fuel cell applications. We report a comparative study of ORR mechanisms on La$B$O$_3$ ($B$=Mn, Fe, Cr) surfaces by…
This manuscript explores recent advancements in solid-state sodium-based battery technology, particularly focusing on electrochemical performance and the challenges associated with developing efficient solid electrolytes. The replacement of…
We evaluated for the first time the use of nanostructured layered perovskites of formulae LnBaCo2O6-d with Ln = Sm and Gd (SBCO and GBCO, respetively) as SOFC cathodes, finding promising electrochemical properties in the intermediate…
Advanced oxidation processes that utilize highly oxidative radicals are widely used in water reuse treatment. In recent years, the application of sulfate radical (SO$_4\cdot^-$) as a promising oxidant for water treatment has gained…
Single-atom catalysts (SACs) combine the best of two worlds by bridging heterogeneous and homogeneous catalysis. The superior catalytic properties of SACs, however, can hardly be exploited without a suitable substrate. Here, we explore the…
Owing to their high energy-conversion efficiency and inexpensive fabrication routes, solar cells based on metal-organic halide perovskites have rapidly gained prominence as a disruptive technology. An attractive feature of perovskite…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
First principle DFT simulations are employed to study structural and mechanical properties of orthorhombic B12-based metal carbide-borides. The simulations predict the existence of Ca- and Sr- based phases with the structure similar to that…
Hybrid perovskite solar cells, with their power conversion efficiency (PCE) exceeding 22%, have been representing a revolutionary concept for future energy power generation. Although listed among the Top 10 Emerging Technologies of 2016,…
High-entropy oxide (HEO) thermodynamics transcend temperature-centric approaches, spanning a multidimensional landscape where oxygen chemical potential plays a decisive role. Here, we experimentally demonstrate how controlling the oxygen…
State-of-the-art and next-generation rare-event search experiments rely on detector materials with stringent requirements on radiopurity and mechanical performance. Additive-free electroformed copper offers exceptional radiopurity, but is…
All-perovskite tandem solar cells promise high photovoltaic performance at low cost. So far however, their efficiencies cannot compete with traditional inorganic multi-junction solar cells and they generally underperform in comparison to…