Related papers: Quantum Tunneling in the Surface Diffusion of Sing…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
The quantum motions of hydrogen (H) atoms play an important role in the dynamical properties and functionalities of condensed phase materials as well as biological systems. In this work, based on the transfer matrix method and…
The activation and dissociation of H2 molecules on Cu(001) surface is studied theoretically. The activation barrier for the dissociation of H2 on Cu(001) is determined by first-principles calculations to be ~ 0.59 eV in height. Electron…
Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can…
Quantum diffusion is studied via dissipative Madelung hydrodynamics. Initially the wave packet spreads ballistically, than passes for an instant through normal diffusion and later tends asymptotically to a sub-diffusive law. It is shown…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
The adsorption and diffusion of H atoms on beta-PtO2(001) surface have been studied using first-principles calculations. The chemisorbed H atoms are found to bind preferentially on the top sites of O atoms due to the much larger adsorption…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
Hydrogen diffusion on metals exhibits rich quantum behavior, which is not yet fully understood. Using simulations, we show that many hydrogen diffusion barriers can be categorized into those with "parabolic-tops" and those with…
We study the desorption mechanism of hydrogen isotopes from graphene surface using first-principles calculations, with focus on the effects of quantum tunneling. At low temperatures, quantum tunneling plays a dominant role in the desorption…
It is commonly believed that it is unfavourable for adsorbed H atoms on carbonaceous surfaces to form H$_2$ without the help of incident H atoms. Using ring-polymer instanton theory to describe multidimensional tunnelling effects, combined…
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…
Quantum tunneling reactions play a significant role in chemistry when classical pathways are energetically forbidden, be it in gas phase reactions, surface diffusion, or liquid phase chemistry. In general, such tunneling reactions are…
Superconductivity of a micron-sized hydride sample measured between metal probes under extreme pressure could be considered as a macroscopic quantum tunnelling phenomenon through metal-hydride-metal. The energy barrier height of hydride is…
We consider the role of quantum effects in the transfer of hyrogen-like species in enzyme-catalysed reactions. This study is stimulated by claims that the observed magnitude and temperature dependence of kinetic isotope effects imply that…
$LaH_{10}$, as a member of hydrogen-rich superconductors, has a superconducting critical temperature of 250 K at high pressures, which exhibits the possibility of solving the long-term goal of room temperature superconductivity. Considering…
Quantum proton tunneling (QPT) in the two representative multi-electron/-proton transfer electrode processes, i.e. hydrogen evolution reaction (HER) and oxygen reduction reaction (ORR), was investigated by using polycrystalline platinum…
Recent experimental data on the diffusion coefficient of carbon in alpha-iron below liquid nitrogen temperature (LNT) question the classical approach to the observed temperature dependence. As the temperature is lowered below LNT, the…
Recent experiments have studied the tunneling current between the edges of a fractional quantum Hall liquid as a function of temperature and voltage. The results of the experiment are puzzling because at "high" temperature (600-900 mK) the…
Based on experimental data, we propose a model to evaluate the energy dissipated during quantum tunneling processes in solid-state junctions. This model incorporates a nonlinear friction force expressed in the general form f(x)={\gamma}…