相关论文: Transition state redox during dynamical processes …
Biredox ionic liquids are a new class of functionalized electrolytes that may play an important role in future capacitive energy storage devices. By allowing additional storage of electrons inside the liquids, they can improve device…
Static nonreciprocal forces between particles generically drive persistent motion reminiscent of self-propulsion. Here, we demonstrate that reciprocity-breaking fluctuations about a reciprocal mean coupling strength are sufficient to…
While catalytic mechanisms on electrode surfaces have been proposed for decades, the pathways by which the product's chemical bonds evolve from the initial charge-trapping intermediates have not been resolved in time. Here, we discover a…
A stochastic process, when subject to resetting to its initial condition at a constant rate, generically reaches a non-equilibrium steady state. We study analytically how the steady state is approached in time and find an unusual relaxation…
We studied charge transport phenomena through a core substituted naphthalenediimide (NDI) single-molecule junctions using the electrochemical STM-based break junction technique in combination with DFT calculations. The conductance switch…
This is a short survey on recent results obtained by the authors on dynamical phase transitions of interacting particle systems. We consider particle systems with exclusion dynamics, but it is conjectured that our results should hold for a…
We present models for prediction of activation energy barrier of diffusion process of adatom (1-4) islands obtained by using data-driven techniques. A set of easily accessible features, geometric and energetic, that are extracted by…
A model is proposed for studying the reaction dynamics in complex quantum systems in which the complete mixing of states is hindered by an internal barrier. Such systems are often treated by the transition-state theory, also known in…
We develop an Over Barrier Model for computing charge exchange between ions and one-active-electron atoms at low impact energies. The main feature of the model is the treatment of the barrier crossing process by the electron within a…
When solid-state redox-driven phase transformations are associated with mass loss, vacancies are produced that develop into pores. These pores can influence the kinetics of certain redox and phase transformation steps. We investigated the…
Chemical reaction rates must increasingly be determined in systems that evolve under the control of external stimuli. In these systems, when a reactant population is induced to cross an energy barrier through forcing from a temporally…
The constructive role of non-Gaussian random fluctuations is studied in the context of the passage over the dichotomously switching potential barrier. Our attention focuses on the interplay of the effects of independent sources of…
Kinetics of electrochemical reactions are several orders of magnitude slower in solids than in liquids as a result of the much lower ion diffusivity. Yet, the solid state maximizes the density of redox species, which is at least two orders…
Electrochemical kinetics at electrode-electrolyte interfaces limit performance of devices including fuel cells and batteries. While the importance of moving beyond Butler-Volmer kinetics and incorporating the effect of electronic density of…
We report first principles investigation of time-dependent current of molecular devices under a step-like pulse.Our results show that although the switch-on time of the molecular device is comparable to the transit time, much longer time is…
A study of a reacting boundary layer flow with heat transfer at conditions typical for configurations at elevated pressures has been performed using a set of direct numerical simulations. Effects of wall temperatures are investigated,…
We report on the growth and characterization of Ti/$La_{1/3}$$Ca_{2/3}$Mn$O_3$/Si$O_x$/n-Si memristive devices. We demonstrate that using current as electrical stimulus unveils an intermediate resistance state, in addition to the usual high…
Enhancing the switching speed of oxide-based memristive devices at a low voltage level is crucial for their use as non-volatile memory and their integration into emerging computing paradigms such as neuromorphic computing. Efforts to…
The recrossing correction to the transition state theory estimate of a thermal rate can be difficult to calculate when the energy barrier is flat. This problem arises, for example, in polymer escape if the polymer is long enough to stretch…
In this work we present and discuss theoretical models of redox molecular junctions that account for recent observations of nonlinear charge transport phenomena, such as hysteresis and hysteretic negative differential resistance (NDR). A…