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Hydrogen activation is a key elementary step in catalytic hydrogenation. In heterogeneous catalysis, it usually proceeds through dissociative adsorption on metal nanoparticles followed by surface diffusion or spillover, whereas homogeneous…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
Energy-changing electron-hydrogen atom collisions are crucial to regulating the energy balance in astrophysical and laboratory plasmas and relevant to the formation of stellar atmospheres, recombination in H-II clouds, primordial…
Two collective properties distinguishing the thin liquid water vapour interface from the bulk liquid are the anisotropy of the pressure tensor giving rise to surface tension and the orientational alignment of the molecules leading to a…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Electrocatalytic hydrogen evolution reaction (HER) in alkaline media is a promising electrochemical energy conversion strategy. Ruthenium (Ru) is an efficient catalyst with a desirable cost for HER, however, the sluggish H2O dissociation…
For an one-dimensional (1D) momentum conserving system, intensive studies have shown that generally its heat current autocorrelation function (HCAF) tends to decay in a power-law manner and results in the breakdown of the Fourier heat…
We develop a density matrix formalism to describe coupled electron-nuclear dynamics. To this end we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a…
The interactions between acceptors in semiconductors are often treated in qualitatively the same manner as those between donors. Acceptor wave functions are taken to be approximately hydrogenic and the standard hydrogen molecule…
The ability to efficiently evolve hydrogen via electrocatalysis at low overpotentials holds tremendous promise for clean energy. Hydrogen evolution reaction (HER) can be easily achieved from water if a voltage above the thermodynamic…
Using dynamical-mean-field theory for clusters, we study the two-dimensional Hubbard model in which electrons are coupled with the orthorhombic lattice distortions through the modulation in the hopping matrix. Instability towards…
Fluid dynamics is one of the cornerstones of modern physics and has recently found applications in the transport of electrons in solids. In most solids electron transport is dominated by extrinsic factors, such as sample geometry and…
The d-band center descriptor based on the adsorption strength of adsorbate has been widely used in understanding and predicting the catalytic activity in various metal catalysts. However, its applicability is unsure for the…
We present a numerical code modeling the evolution of the medium formed in relativistic heavy ion collisions, ECHO-QGP. The code solves relativistic hydrodynamics in $(3+1)-$D, with dissipative terms included within the framework of…
Despite numerous experimental and theoretical studies devoted to the oxygen evolution reaction, the mechanism of the OER on transition metal oxides remains controversial. This is in part owed to the ambiguity of electrochemical parameters…
Topological states of matter and their corresponding properties are classical research topics in condensed matter physics. Quite recently, the application of materials that feature these states has been extended to the field of…
We prove a large deviations principle for the empirical measure of the one dimensional symmetric simple exclusion process in contact with reservoirs. The dynamics of the reservoirs is slowed down with respect to the dynamics of the system,…
In nearly compensated graphene, disorder-assisted electron-phonon scattering or "supercollisions" are responsible for both quasiparticle recombination and energy relaxation. Within the hydrodynamic approach, these processes contribute weak…
An effective Hamiltonian which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated. A remarkably simple correlation between the motion of the $TLS$-atom and an angular-momentum…
The current work presents a new single-reference method for capturing at the same time the static and dynamic electron correlation. The starting-point is a determinant wavefunction formed with natural orbitals obtained from a new…