相关论文: Marcus-Hush-Chidsey Kinetics at Electrode-Electrol…

Electrochemical etching of silicon in hydrofluoride containing electrolytes leads to pore formation for low and to electropolishing for high applied current. The transition between pore formation and polishing is accompanied by a change of…

In this paper for the first time we report the results of molecular dynamics simulation of electrode/electrolyte interface of Li-O2 cathode under potential close to experimental values in 1M dimethyl sulfoxide (DMSO) solution of LiPF6 salt.…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

The Marcus-Hush-Chidsey (MHC) model is well known in electro-analytical chemistry as a successful microscopic theory of outer-sphere electron transfer at metal electrodes, but it is unfamiliar and rarely used in electrochemical engineering.…

We formulate the continuum field equations and constitutive equations that govern deformation, stress, and electric current flow in a Li-ion half-cell. The model considers mass transport through the system, deformation and stress in the…

It is shown that continuously occurring electrolyte-reduction reaction on freshly-exposed electrode surfaces during lithiation/delithiation cycles causes the lowering of cycling efficiency, and hence, capacity fade in well-cycled silicon…

Electrodeposition and stripping are fundamental electrochemical processes for metals and have gained importance in rechargeable Li-ion batteries due to lithium metal electrodes. The electrode kinetics associated with lithium metal…

We study the effect of electron-electron interaction on the one-particle density of states (\emph{DOS}) $\rho^{(d)}(\epsilon,T)$ of low-dimensional disordered metals near Fermi energy within the framework of the finite temperature…

Enhanced EV market penetration requires durability of the battery with high energy throughput. For long-term cycle stability of silicon-graphite anode capable of high energy density, the reversible redox reactions are crucial. Here, we…

Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…

A nonlinear phase-field model is developed to simulate corrosion damage. The motion of the electrode$-$ electrolyte interface follows the usual kinetic rate theory for chemical reactions based on the Butler-Volmer equation. The model links…

Electron-ion interactions play a central role for the energy relaxation processes and ultra-fast structure dynamics in laser-heated matter. The accurate prediction of the electron-ion energy exchange in a transient excited two-temperature…

While first-principles calculations of electrode-molecule binding play an indispensable role in obtaining atomic-level understanding in surface science and electrochemistry, a significant challenge remains because the adsorption energy is…

In this paper, density functional theory calculations are used to explore the electronic and atomic reconstruction at interfaces between III-III/I-V oxides. In particular, at these interfaces, two dimensional electron gases (2DEGs) with…

The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…

We study the influence of electron-electron interactions on the density of states (DOS) of clean 2D electron gas. We confirm the linear cusp in the DOS around the Fermi level, which was obtained previously. The cusp crosses over to a pure…

A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…

Improving the accuracy and thus broadening the applicability of electronic density functional theory (DFT) is crucial to many research areas, from material science, to theoretical chemistry, biophysics and biochemistry. In the last three…

Many-body theories such as dynamical mean field theory (DMFT) have enabled the description of the electron exchange-correlation interactions that are missing in current density functional theory (DFT) calculations. However, there has been…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…