相关论文: How to estimate solid-electrolyte interphase featu…
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving…
We present a non-linear Thomas-Fermi theory which describes the electric charge screening in the system including two charged substrate layers separated by a few-layered graphene film. We show that by increasing the charge at the…
Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole moments are calculated along the dissociation curves for…
The full set of high-energy spectroscopy measurements including X-ray photoelectron valence band spectra and soft X-ray emission valence band spectra of both components of FeSi (Fe K_beta_5, Fe L_alpha, Si K_beta_1,3 and Si L_2,3) are…
We explore the possibility for the reconstruction of the generative physical models describing interactions between atomic units in solids from observational electron microscopy data. Here, scanning transmission electron microscopy (STEM)…
The modeling of non-local-thermodynamic-equilibrium plasmas is crucial for many aspects of high-energy-density physics. It often requires collisional-radiative models coupled with radiative-hydrodynamics simulations. Therefore, there is a…
We explore the force generation and surface interactions arising when electric fields are applied across fluid films. Using a surface force balance (SFB) we measure directly the force between two electrodes in crossed-cylinder geometry…
Understanding the electrodes' surface morphology influence on the ions' distribution is essential for designing the supercapacitors with enhanced energy density characteristics. We develop a model for the structure of electrolytes near the…
We report that mechanical deformation of graphite with cavity shock waves introduces a new group of charge carriers, with both effective mass and native concentration one order of magnitude above those found in the pristine material. Their…
The optical and electronic properties of the {\alpha}-SiTe, {\beta}-SiTe, and RX-SiTe_2 are investigated. A detailed analysis of electronic properties is done using standard density functional theory (DFT) and hybrid functional (HSE06)…
The solid-electrolyte interphase (SEI) substantially influences the lifetime of lithium-ion batteries. Nevertheless, the transport mechanism responsible for the long-term growth of the SEI remains controversial. This study aims at…
Contrary to the common belief that electron-electron interaction (EEI) should be negligible in s-orbital-based conductors, we demonstrated that the EEI effect could play a significant role on electronic transport leading to the…
FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the…
Recent advances in scanning transmission electron microscopy (STEM) allow to observe solid-state transformations and reactions in materials induced by thermal stimulus or electron beam on the atomic level. However, despite the rate at which…
Linking electrode microstructure to electrochemical performance is essential for optimizing Li-ion batteries. However, this requires mechanistic 4D observations at ultimate spatio-temporal scales, which remains elusive. Here we demonstrate…
Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…
Understanding solid liquid interfaces at high spatial and chemical resolution is crucial for advancing electrochemical energy storage technologies, yet this remains a persistent challenge due to the lack of characterisation techniques that…
We consider the complexation of highly charged semiflexible polyelectrolytes with oppositely charged macroions. On the basis of scaling arguments we discuss how the resulting complexes depend on the persistence length of the…
All solid state batteries are claimed to be the next-generation battery system, in view of their safety accompanied by high energy densities. A new advanced, multiscale compatible, and fully three dimensional model for solid electrolytes is…
High-energy-density lithium metal batteries require electrolytes that enable fast ion transport and form a stable solid-electrolyte interphase (SEI) to sustain high-rate cycling, a process that remains challenging to capture experimentally.…