Related papers: Study of voltage cycling conditions on Pt oxidatio…
Electrochemical kinetics at electrode-electrolyte interfaces are crucial to understand high-rate behavior of energy storage devices. Phase transformation of electrodes is typically treated under equilibrium thermodynamic conditions, while…
The role of catalyst stability on the adverse effects of hydrogen peroxide (H2O2) formation rates in a proton exchange membrane fuel cell (PEMFC) is investigated for Pt, Pt binary (PtX, X = Co, Ru, Rh, V, Ni) and ternary (PtCoX, X = Ir, Rh)…
A major challenge in the development of new battery materials is understanding their fundamental mechanisms of operation and degradation. Their microscopically inhomogeneous nature calls for characterization tools that provide operando and…
We use photo-electrons as a non-contact probe to measure local electrical potentials in a solid-oxide electrochemical cell. We characterize the cell in operando at near-ambient pressure using spatially-resolved X-ray photoemission…
Pt catalyst particles on reducible oxide supports often change their activity significantly at elevated temperatures due to the strong metal-support interaction (SMSI), which induces the formation of an encapsulation layer around the noble…
Breakdown voltages of a capacitively coupled radio frequency argon discharge at 27 MHz are studied. We use a one-dimensional electrostatic PIC code to investigate the effect of changing the secondary emission properties of the electrodes on…
The charge state dynamics of the nitrogen-vacancy (NV) center in diamond play a key role in a wide range of applications, yet remain imperfectly understood. Using single ps-pulses and pulse pairs, we quantitatively investigate the charge…
We investigate theoretically the phase diagram of an insoluble charged surfactant monolayer in contact with a semi-dilute polyelectrolyte solution (of opposite charge). The polyelectrolytes are assumed to have long-range and attractive…
A general framework to study the mechanical behaviour of a cylindrical silicon anode particle in a lithium ion battery as it undergoes lithiation is presented. The two-way coupling between stress and concentration of lithium in silicon,…
Electrolyte filling is a time-critical step during battery manufacturing that also affects the battery performance. The underlying physical phenomena during filling mainly occur on the pore scale and are hard to study experimentally. In…
We examine the thermally-induced fracture of an unstrained polymer chain of discrete segments coupled by an anharmonic potential by means of Molecular Dynamics simulation with a Langevin thermostat. Cases of both under- and over-damped…
Electrochemical devices often consist of multicomponent electrolyte solutions. Two processes influence the overall dynamics of these devices: the formation of electrical double layers and chemical conversion due to redox reactions. However,…
We present a porous electrode model for lithium-ion batteries using Butler--Volmer reaction kinetics. We model lithium concentration in both the solid and fluid phase along with solid and liquid electric potential. Through asymptotic…
The case of a non-biased (light excited) p-n photo-voltaic (PV) cell working in a closed circuit with a resistive load is investigated by means of irreversible thermodynamics in the linear range. To our knowledge, this is the first time…
Nonlinear elastic responses of short and stiff polyelectrolytes are investigated by dynamic simulations on a single molecule level. When a polyelectrolyte condensate undergoes a mechanical unfolding, two types of force-extension curves,…
The deposition of nanometer-scale particles is of significant interest in various industrial processes. While these particles offer several advantages, their deposition can have detrimental effects, such as reducing the heat transfer…
Nanoscopic heterogeneities in composition and structure are quintessential for the properties of electrocatalyst materials. Here, we present a semiclassical model to study the electrochemical properties of supported electrocatalyst…
Battery interfaces help govern rate capability, safety/stability, cycle life, and self-discharge, but significant gaps remain in our understanding at atomic length scales that can be exploited to improve interfacial properties. In…
The phase separation of oppositely-charged polyelectrolytes in solution is of current interest . In this work we study the driving force for polyelectrolyte complexation using molecular dynamics simulations. We calculate the potential of…
Highly porous Pt/Al thin film electrodes on yttria stabilized zirconia electrolytes were prepared by dealloying of co-sputtered Pt/Al films. The oxygen reduction capability of the resulting electrodes was analyzed in a solid oxide fuel cell…