Related papers: Theory of coupled ion-electron transfer kinetics
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…
The electron transfer in different solvents is investigated for systems consisting of donor, bridge and acceptor. It is assumed that vibrational relaxation is much faster than the electron transfer. Electron transfer rates and final…
Molecular conduction operating in dielectric solvent environments are often described using kinetic rates based on Marcus theory of electron transfer at a molecule-metal electrode interface. However, the successive nature of charge transfer…
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…
It is proposed two models describing transport and absorbtion processes that occur in nanoscale fragments of electrical circuits, pulled adsorbed molecules, atomic or molecular chains connecting electrodes. Discrete chain model of a…
A general approach to calculate the diabatic surfaces for electron-transfer reactions is presented, based on first-principles molecular dynamics of the active centers and their surrounding medium. The excitation energy corresponding to the…
We derive an explict bias dependent expression for electron transfer reaction rate from a solvated redox to a electrode through a bridged molecule of arbitrary length. The interaction of the solvated redox with the solvent is modelled as a…
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…
Photocatalysis induced by sunlight is one of the most promising approach to environmental protection, solar energy conversion and sustainable production of fuels. The computational modeling of photocatalysis is a rapidly expending field…
The theory of heavy ion single charge exchange reactions is reformulated. In momentum space the reaction amplitude factorizes into a product of projectile and target transition form factors, folded with the nucleon-nucleon isovector…
Most mathematical models of the transport of charged species in battery electrodes require a constitutive relation describing intercalation of Lithium, which is a reversible process taking place on the interface between the electrolyte and…
A theory of transverse electron transport coupled with heat transfer in semiconductor thin films is developed conceptually modeling structures of modern electronics. The transverse currents generate Joule heat with positive feedback through…
We apply quantum rate theory to calculate the transition rates as hydrogen or deuterium atoms escape from a vacancy trap in iron into a neighbouring metastable site. We determine transition rates and corresponding activation energies over a…
We consider trasfer-ionization in collisions of fast (3.6 -- 11 MeV/u) protons, alpha-particles and lithium nuclei with helium atoms. There are just a few basic mechanisms contributing to this process which can be grouped into correlated…
The thermodynamics of the lattice model of intercalation of ions in crystals is considered in the mean field approximation. Pseudospin formalism is used for the description of interaction of electrons with ions and the possibility of…
Heterogeneous nucleation on catalytic surfaces plunged into a fluid is described through a stochastic model. To generate this non-equilibrium process we assume that the turn on of a electrostatic potential triggers a complex dynamics that…
We study the temporal response of the electric current in an electrolyte under a sudden switch on or switch off of an external electric field of arbitrary magnitude. We use Stochastic Density Functional Theory including hydrodynamic…
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…
We investigate the effects of collective modes on the temperature relaxation rates in fully coupled electron-ion systems. Firstly, the well-understood limit of weakly coupled plasmas is considered and the coupled mode formula within the…
Classical theory of the electric double layer is based on the fundamental assumption of a dilute solution of point ions. There are a number of situations such as high applied voltages, high concentration of electrolytes, systems with…