Related papers: Quantum Proton Tunneling in Multi-electron/-proton…
The four-electron oxygen reduction reaction on Pt catalyst in alkaline solution undergoes proton transfer via tunneling mechanism. The hydrogen/deuterium kinetic isotopic rate constant ratio (kH/kD ) = 32 in a low overpotential region,…
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…
Hydrogen bonds play a pivotal role in chemistry, biology, and condensed-matter physics, where quantum tunnelling can strongly influence structure and dynamics. Isotope substitution (H $\rightarrow$ D) provides a sensitive probe of such…
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…
Here we report an observation of cation-dependent nonadiabaticity in a proton-coupled electron transfer electrode process (PCET) during hydrogen evolution at electrified interfaces of Au(111) single-crystal electrode and electrolytes by…
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…
Hydrogen exhibits quantum phenomena, such as tunneling in materials. According to theory, the quantum properties of hydrogen change significantly in superconductors due to the emergence of an energy gap on the Fermi surface, which reduces…
In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the…
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…
The low degradability of common polymers composed of light elements, results in a serious impact on the environment, which has become an urgent problem to be solved. As the reverse process of monomer polymerization, what deviates…
The coupled quantum dynamics of electrons and protons is ubiquitous in many dynamical processes involving light-matter interaction, such as solar energy conversion in chemical systems and photosynthesis. A first-principles description of…
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…
The tunneling reaction H$_2$ + D$^-$ $\rightarrow$ HD + H$^-$ was studied in a recent experimental work at low temperatures (10, 19, and 23~K) by Endres {\it et al.}, Phys. Rev. A {\bf 95}, 022706 (2017). An upper limit of the rate…
An interacting one-dimensional electron system, the Luttinger liquid, is distinct from the "conventional" Fermi liquids formed by interacting electrons in two and three dimensions. Some of its most spectacular properties are revealed in the…
We study the proton-hydrogen collision in the energy range from 0 to 5 K where the hyperfine structure of the hydrogen atom is important. The proper multichannel treatment of the hyperfine structure is found to be crucial at cold…
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…
Platinum, to date, is the most widely applied electrocatalyst for hydrogen evolution reaction (HER) in acidic media. It is assumed to be a proton-blocking catalyst with only surface-limited adsorption of the reaction intermediates. Here, we…
The concept of quantum phase transitions (QPT) plays a central role in the description of condensed matter systems. In this contribution, we perform high-quality wavefunction-based simulations to demonstrate the existence of a quantum phase…
This review gives an overview of the quantum phase transition (QPT) problem in metallic ferromagnets, discussing both experimental and theoretical aspects. These QPTs can be classified with respect to the presence and strength of quenched…
We analyze the operation of a quantum tunneling detector coupled to a coherent conductor. We demonstrate that in a certain energy range the output of the detector is determined by two-photon processes, two-electron processes and the…