相关论文: An electro-chemo-mechanical framework for predicti…

The concept of chemical bonding can ultimately be seen as a rationalization of the recurring structural patterns observed in molecules and solids. Chemical intuition is nothing but the ability to recognize and predict such patterns, and how…

The vision of a hydrogen economy demands efficient platforms to close the gap between sustainable proton sources and solid-state hydrogen carriers. Metal hydrides serve as key carriers, yet their synthesis remains constrained by the…

In this chapter, the physisorption of hydrogen molecules in porous materials as possible hydrogen storage systems has been reviewed. Owing to the weak interaction between H2 molecules and the adsorbent, high storage capacities are typically…

Surface adsorption, which is often coupled with surface dissolution, is generally unpredictable on alloys due to the complicated alloying and dissolution effects. Herein, we introduce the electronic gradient and cohesive properties of…

Several electrochemical and electrical energy storage devices are reported every day, with the claim of outperforming the established ones. The use of newer materials and recent advanced techniques to synthesize and/or assemble them into a…

Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…

Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…

In this study used is an approach based on measurements of the total energy distribution (TED) of field emitted electrons in order to examine the properties of Pd (133) from the aspect of both hydrogen adsorption and surface hydrides…

We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…

We extend our density matrix embedding theory (DMET) [Phys. Rev. Lett. 109 186404 (2012)] from lattice models to the full chemical Hamiltonian. DMET allows the many-body embedding of arbitrary fragments of a quantum system, even when such…

We derive a mathematical model for the motion of several insulating rigid bodies through an electrically conducting fluid. Starting from a universal model describing this phenomenon in generality, we elaborate (simplifying) physical…

A mathematical model is developed to describe column adsorption when the contaminant constitutes a significant amount of the fluid. This requires modelling the variation of pressure and velocity, in addition to the usual…

Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…

We present and discuss a wide-range hydrogen equation of state model based on a consistent set of ab initio simulations including quantum protons and electrons. Both the process of constructing this model and its predictions are discussed…

Water/solid interfaces are relevant to a broad range of physicochemical phenomena and technological processes such as corrosion, lubrication, heterogeneous catalysis and electrochemistry. Although many fields have contributed to rapid…

Reactive chemistry of molecular hydrogen at surfaces, notably dissociative sticking and hydrogen evolution, plays a crucial role in energy storage and fuel cells. Theoretical studies can help to decipher underlying mechanisms and reaction…

In this study, over different scenarios we will simulate a week coupling of hydromechanical loads in a long term CO2 injection with a hypothetical reservoir while the effect of pore water pressure and then multi-phase flow procedure has…

Electrochemistry exploits local current heterogeneities at various scales ranging from the micrometer to the nanometer. The last decade has witnessed unprecedented progress in the development of a wide range of electroanalytical techniques…

We introduce a theory for the absorption of electromagnetic radiation by small metal particles, which generalises the random phase approximation by incorporating both electric and magnetic dipole absorption within a unified self-consistent…

Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…