相关论文: Quantum tunnelling in hydrogen atom transfer bring…
Quantum mechanical tunneling of atoms is increasingly found to play an important role in many chemical transformations. Experimentally, atom-tunneling can be indirectly detected by temperature-independent rate constants at low temperature…
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…
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…
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…
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…
Thermoresponsive hydrogels exhibit reversible deswelling at the Volume Phase Transition (VPT), associated to a minimum of the Poisson's ratio $\nu$. Recent numerical investigations uncovered the occurrence of a Hyper-Auxetic Transition…
Recent studies of neutral gas-phase reactions characterized by barriers show that certain complex forming processes involving light atoms are enhanced by quantum mechanical tunneling at low temperature. Here, we performed kinetic…
In this paper we study the tunneling using a background independent (polymer) quantization scheme. We show that at low energies, for the tunneling through a single potential barrier, the polymer transmission coefficient and the polymer…
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…
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…
Quantum effects in condensed matter normally only occur at low temperatures. Here we show a large quantum effect in high-pressure liquid hydrogen at thousands of Kelvins. We show that the metallization transition in hydrogen is subject to a…
We are in the process of building an experiment to study the tunneling of laser-cooled Rubidium atoms through an optical barrier. A particularly thorny set of questions arises when one considers the possibility of observing a tunneling…
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…
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 perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
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…
We study the dynamics of a quantum particle in a constricted two-dimensional channel and analyze how the onset of quantum corrections impacts the (semi-)classical high-temperature behaviour, as temperature is lowered. We characterize both…
Quantum tunneling is a quantum phenomenon in which a microscopic object crosses through a potential barrier even if its energy cannot overcome the barrier. A general belief is that tunneling occurs only when the barrier width is comparable…
Tunneling of a particle through a potential barrier remains one of the most remarkable quantum phenomena. Owing to advances in laser technology, electric fields comparable to those electrons experience in atoms are readily generated and…
Upon hydrogen bond formation, electronic charge density is transferred between the donor and acceptor, impacting processes ranging from hydration to spectroscopy. Here we use ab initio path integral simulations to elucidate the role of…