Related papers: Revisiting Trends in the Exchange Current for Hydr…
This paper introduces the combination of an advanced double-layer model with electrochemical kinetics to explain electrolyte effects on the alkaline hydrogen evolution reaction. It is known from experimental studies that the alkaline…
We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the…
Temperature dependence of the thermal rate constants and kinetic isotope effects (KIE) of the CN + C2H6 gas-phase hydrogen abstraction reaction was theoretically determined within the 25-1000 K temperature range, i.e., from ultra-low to…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
The dynamical evolution of the Hajicek $1$-form is derived in Einstein-Cartan (EC) theory. We find that like Einstein theory of gravity, the evolution equation is related to a projected part of the Einstein tensor $(\hat{G}_{ab})$ on a…
A model of the collisional kinetics of energetic hydrogen atoms, molecules, and ions in pure H$_2$ discharges is used to predict H$_\alpha$ emission profiles and spatial distributions of emission from the cathode regions of low-pressure,…
The hydrogen evolution reaction (HER) in alkaline media suffers from sluggish kinetics but the origin of the pH-dependent activity remains debated. This study investigates the role of hydroxide ions (OH) in enhancing the alkaline HER at…
Time evolution of a "little bang" created in heavy ion collisions can be divided into two phases, the pre-equilibrium and hydrodynamic. At what moment the evolution becomes hydrodynamic and is there any universality in the hydrodynamic…
The hydrogen oxidation reaction (HOR) and hydrogen evolution reaction (HER) play an important role in hydrogen based energy conversion. Recently, the frustrating performance in alkaline media raised debates on the relevant mechanism,…
The Sabatier principle establishes a fundamental trade-off in heterogeneous electrocatalysis.In the hydrogen evolution reaction (HER), this trade-off is manifested by the coupling of Volmer step, which requires strong hydrogen adsorption,…
Thermodynamical properties of the helix-coil transition were successfully described in the past by the model of Lifson, Poland and Sheraga. Here we compute the corresponding structure factor and show that it possesses a universal scaling…
A two-dimensional fluid model is used to investigate the electron heating dynamics and the production of neutral species in a capacitively coupled radio-frequency micro atmospheric pressure helium plasma jet -- specifically the COST jet --…
Hydrogen radical attacks and subsequent hydrogen migrations are considered to play an important role in the atomic-scale mechanisms of diamond chemical vapour deposition growth. We perform a comprehensive analysis of the reactions involving…
Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…
We present an inelastic neutron scattering study of liquid and solid hydrogen carried out using the wide Angular Range Chopper Spectrometer at Oak Ridge National Laboratory. From the observed dynamic structure factor, we obtained empirical…
The collinear hydrogen exchange reaction is a paradigm system for understanding chemical reactions. It is the simplest imaginable atomic system with $2$ degrees of freedom modeling a chemical reaction, yet it exhibits behaviour that is…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
We develop a combined hydro-kinetic approach which incorporates a hydrodynamical expansion of the systems formed in \textit{A}+\textit{A} collisions and their dynamical decoupling described by escape probabilities. The method corresponds to…
The evolution and sudden change of steady interaction structures is numerically studied with the fore wedge angle theta_1 in a low enthalpy hypersonic double wedge configuration. It particularly focuses on the conditions of Swantek and…
Two different ab initio potential energy surfaces are employed to investigate the efficiency of the rotational excitation channels for the polar molecular ion HeH$^+$ interacting with He atoms. We further use them to investigate the quantum…