Related papers: Understanding the pseudocapacitance of RuO2 from j…
Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…
Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions.…
Portable miniaturized energy storage micro-supercapacitor has engrossed significant attention due to its power source and energy storage capacity, replacing batteries in ultra-small electronic devices. Fabrication with porous and 2D…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
The photoconversion of CO$_2$ to hydrocarbons is a sustainable route to its transformation into value-added compounds and, thereby, crucial to mitigating the energy and climate crises. CuPt nanoparticles on TiO$_2$ surfaces have been…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
Using density functional theory and an exchange-correlationfunctional that includes the van der Waals interaction, we study the coadsorption of CO on Ru(0001) saturated with 0.5 ML of oxygen. Different coexisting CO coverages are considered…
The concept of duality has proved extremely powerful in extending our understanding in many areas of physics (1, 2). Charge-vortex duality has been proposed (3, 4) as a model to understand the superconductor to insulator transition (SIT) in…
In this work we theoretically study the differential capacitance of an aqueous electrolyte in contact with a planar electrode, using classical Density Functional Theory, and show how this measurable quantity can be used as a probe to better…
The pressure dependent electrical resistivity of URu$_2$Si$_2$ has been studied at high pressure across the first order phase boundary of $P_x$ where the ground state switches under pressure from "hidden order" (HO) to large moment…
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently proposed hybrid density-functional method in which the fraction of…
Rb2Ti2O5 (RTO) has recently been demonstrated to be a solid electrolyte, producing colossal capacitance when interfaced with metals. In order to understand the mechanisms leading to such colossal equivalent permittivity (up to four orders…
Using molecular dynamics simulations with recently developed importance sampling methods, we show that the differential capacitance of a model ionic liquid based double-layer capacitor exhibits an anomalous dependence on the applied…
Since the first report of ferroelectricity in nanoscale HfO$_2$-based thin films in 2011, this silicon-compatible binary oxide has quickly garnered intense interest in academia and industry, and continues to do so. Despite its deceivingly…
Continued scaling into the sub 7 nm regime exacerbates quantum limited resistivity in Cu interconnects. We evaluated layered PdCoO2 and explicitly benchmarked it against Cu to identify mechanisms that maintain conductivity under…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…
Electrochemical capacitors with pure electric double layer capacitance are so far largely been limited to carbon materials only. Conventional metal oxides with Faradaic pseudocapacitance substantially suffer from material instability at…