Related papers: Understanding the pseudocapacitance of RuO2 from j…
Rubidium superoxide, RbO_2, is a rare example of a solid with partially-filled electronic p states, which allows to study the interplay of spin and orbital order and other effects of strong electronic correlations in a material that is…
The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…
Supercapacitors or ultracapacitors are promising for efficient energy storage applications, owing to their high power density, high charge-discharge rates, and long cycle life performance. To achieve this goal, a large specific surface…
To improve the understanding of the relation between electrode curvature and energy storage mechanisms, a systematic investigation of the correlation between convex and concave electrode surfaces and the differential capacitance of an…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
A flexible technique is developed using hydrochloric acid to modify the redox reaction between potassium permanganate and sodium nitrite in order to grow ultrafine alpha-MnO2 nanorods, hydrothermally. The nanorods grown were 10-40 nm…
Quantum-chemical processes in liquid environments impact broad areas of science, from molecular biology to geology to electrochemistry. While density-functional theory (DFT) has enabled efficient quantum-mechanical calculations which…
We study the electric double layer by combining the effects of ion finite size and dielectric decrement. At high surface potential, both mechanisms can cause saturation of the counter-ion concentration near a charged surface. The modified…
We use Monte Carlo simulations to examine the simplest model of an ionic liquid, called the restricted primitive model, at a metal surface. We find that at moderately low temperatures the capacitance of the metal/ionic liquid interface is…
Throughout the past three decades the hidden order (HO) problem in URu$_2$Si$_2$ has remained a "hot topic" in the physics of strongly correlated electron systems with well over 600 publications related to this subject. Presently in 2014…
There has been a long-standing debate on the coexistence between itinerant electrons and localized spins in the PdCrO$_2$ delafossite. By means of the charge self-consistent combination of density functional theory and dynamical mean-field…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
Computational high-throughput studies, especially in research on high-entropy materials and catalysts, are hampered by high-dimensional composition spaces and myriad structural microstates. They present bottlenecks to the conventional use…
The distribution of electric fields within the electrochemical double layer depends on both the electrode and electrolyte in complex ways. These fields strongly influence chemical dynamics in the electrode-electrolyte interface, but cannot…
Density functional theory (DFT) based modeling of electronic excited states is of importance for investigation of the photophysical/photochemical properties and spectroscopic characterization of large systems. The widely used linear…
A set of density functionals coming from different rungs on Jacob's ladder are employed to evaluate the electronic excited states of three Ru(II) complexes. While most studies on the performance of density functionals compare the vertical…
The large-scale practical application of fuel cells in hydrogen economy is possible only with a dramatic reduction of the cost coupled with a significant improvement of the electrocatalytic properties of the electrodes. This goal can be…
We present a study of the structure and differential capacitance of electric double layers of aqueous electrolytes. We consider Electric Double Layer Capacitors (EDLC) composed of spherical cations and anions in a dielectric continuum…
In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for…