相关论文: Charge Transfer Kinetics at the Solid-Solid Interf…
Van der Waals heterostructures give access to a wide variety of new phenomena that emerge thanks to the combination of properties brought in by the constituent layered materials. We show here that owing to an enhanced interaction cross…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
Solid-state electrolytes, by enabling lithium metal anodes, may significantly increase the energy density of current lithium-ion batteries. However, similar to their liquid counterparts, these hard and stiff electrolytes can still be…
The antiferromagnetism in transition metal compounds is mostly mediated by the bridging anions through a so-called superexchange mechanism. However, in materials like normal spinels $AB_2X_4$ with local moments only at the $A$ site, such an…
The theory for electron transport in simple liquids developed by Cohen and Lekner is extended to simple liquid mixtures. The focus is on developing benchmark models for binary mixtures of hard-spheres, using the Percus-Yevick model to…
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory gradually develops a step and peak structure in the bonding…
Complex oxides exhibit many intriguing phenomena, including metal-insulator transition, ferroelectricity/multiferroicity, colossal magnetoresistance and high transition temperature superconductivity. Advances in epitaxial thin film growth…
We propose an analytical model based on diffusion-reaction equation approach for electrochemical electron transfer reaction, where the rate is limited by the electron transfer process. The electron transfer from an ion in solution to the…
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-dependent density functional theory (TDDFT) to be used in…
A path integral approach has been generalized for the non-relativistic electron charge transfer processes. The charge transfer - the capture of an electron by an ion passing another atom or more generally the problem of rearrangement…
We report the observation in the direct space of the transport of a few thousand charges submitted to a tunable electric field along the surface of a silicon oxide layer. Charges are both deposited and observed using the same Electrostatic…
We study a moving adsorbate interacting with a metal electrode immersed in a solvent using the time-dependent Newns-Anderson-Schmickler model Hamiltonian. We have adopted a semiclassical trajectory treatment of the adsorbate to discuss the…
Thick Li-ion battery electrodes with high ion transport rates could enable batteries that cost less and that have higher gravimetric and volumetric energy density, because they require fewer inactive cell-components. Finding ways to…
The origin of the apparent negative charge at hydrophobic-water interfaces has fueled one of the biggest debates in physical chemistry for several decades. The most common interpretation given to explain this observation is that negatively…
We demonstrate that a simple phenomenological approach can be used to simulate electronic conduction in molecular wires under thermal effects induced by the surrounding environment. This "Landauer-B\"uttiker's probe technique" can properly…
Electrostatic charging of insulating fine particles can be responsible for numerous phenomena ranging from lightning in volcanic plumes to dust explosions. However, even basic aspects of how fine particles become charged are still unclear.…
Partial atomic charges are a useful and intuitive concept for understanding molecular properties and chemical reaction mechanisms, showing how changes in molecular geometry can affect the flow of electronic charge within a molecule.…
A non-empirical exchange functional based on an interpolation between two limits of electron density: slowly varying limit and asymptotic limit, is proposed. In the slowly varying limit, we follow the study by Kleinman in 1984 which…
In this article the Butler-Volmer equation used in describing Lithium-ion (Li-ion) batteries is discussed. First, a complete mathematical model based on a macro-homogeneous approach developed by Neuman is presented. Two common mistakes…
A total organic aqueous redox flow battery (RFB) employing methyl viologen (MV) electrolyte and 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-oxyl (4-HO-TEMPO) is tested and characterized under microfluidic conditions. The absence of physical…