相关论文: Kinetic Expression for Optimal Catalyst Electronic…

Ammonia is a promising zero-carbon fuel for industrial and transport applications, but its combustion is hindered by flame instabilities, incomplete oxidation, and the formation of nitrogen oxides. Accurate and detailed kinetic models are…

We try to improve the Thomas-Fermi model for the total energy and electron density of atoms and molecules by directly modifying the Euler equation for the electron density, which we argue is less affected by nonlocal corrections. Here we…

The theoretical model of a volcano-type size dependence of extraordinary catalytic activity of gold nanoparticles in CO oxidation is proposed based on the electronic theory of catalysis, the jellium model of metal clusters and the d-band…

Bimetallic catalysts provide new routes toward sustainable ammonia synthesis, but the structural dynamics controlling their performance under real-world conditions remain poorly understood. Here, we combine in situ gas-cell and multimodal…

A model for the collisional stopping of ions on free electrons in warm dense matter is developed and explored. It is based on plasma kinetic theory, but with modifications to address the warm dense matter regime. Specifically, it uses the…

We present a self-consistent kinetic theory for the electronic response of a plasma-facing dielectric solid. Based on the Poisson equation and two sets of spatially separated Boltzmann equations, one for electrons and ions in the plasma and…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…

Recently, dynamical mean field theory calculations have shown that kinks emerge in the real part of the self energy of strongly correlated metals close to the Fermi level. This gives rise to a similar behavior in the quasi-particle…

A microscopic model for thermal excitation of vibrational ground state of a molecule interacting with a condensed medium is developed. The master equation for evolution of occupancies of the vibrational levels is derived. The rate constant…

We have a general knowledge of the principles by which catalysts accelerate the rate of chemical reactions but no precise understanding of the geometrical and physical constraints to which their design is subject. To analyze these…

Many physical properties of metals can be understood in terms of the free electron model, as proven by the Wiedemann-Franz law. According to this model, electronic thermal conductivity ($\kappa_{el}$) can be inferred from the Boltzmann…

$\textit{In situ}$ environmental transmission electron microscopy (ETEM) is a powerful tool for observing structural modifications taking place in heterogeneous catalysts under reaction conditions. However, to strengthen the link between…

We review the non-relativistic Green's-function approach to the kinetic equations for Fermi liquids far from equilibrium. The emphasis is on the consistent treatment of the off-shell motion between collisions and on the non-instant and…

We consider the quantum entanglement of the electronic and vibrational degrees of freedom in molecules with a tendency towards double welled potentials using model coupled harmonic diabatic potential-energy surfaces. The von Neumann entropy…

A recombination reaction model for high-temperature chemical kinetics is derived from ab initio simulations data. A kinetic recombination rate model is derived using a recently developed ab initio state-specific dissociation model and the…

We study the Mott metal-insulator transition in the Periodic Anderson Model within Dynamical Mean Field Theory (DMFT). Near the quantum transition, we find a non-Fermi liquid metallic state down to a vanishing temperature scale. We identify…

The development of kinetic energy functional (KEF) is known as one of the most difficult subjects in the electronic density functional theory (DFT). In particular, the sound description of chemical bonds using a KEF is a matter of great…

Synthesis of ammonia through photo- and electrocatalysis is a rapidly growing field. Titania-based catalysts are widely reported for photocatalytic ammonia synthesis and have also been suggested as electrocatalysts. The addition of…

An elastic anomaly, observed in the heavy fermi liquid state of Ce alloys (for example, CeCu$_6$ and CeTe), is analyzed by using the infinite-$U$ Anderson lattice model. The four atomic energy levels are assumed for f-electrons. Two of them…