相关论文: The relationship between the redox activity and el…
Recently, dinitriles (NC(CH2)nCN) and especially adiponitrile (ADN, n=4) have attracted the attention as secure electrolyte solvents due to their chemical stability, high boiling points, high flash points and low vapor pressure. The good…
We study the oxo-hexametallate Li$_7$TaO$_6$ with first-principles and classical molecular dynamics simulations, obtaining a low activation barrier for diffusion of $\sim$0.29 eV and a high ionic conductivity of $5.7 \times 10^{-4}$ S…
Alkali-activated materials and related alternative cementitious systems are sustainable material technologies that have the potential to substantially lower CO$_2$ emissions associated with the construction industry. However, the impact of…
Associative electronic detachment (AED) between anions and neutral atoms leads to the detachment of the anion's electron resulting in the formation of a neutral molecule. It plays a key role in chemical reaction networks, like the…
In today's modeling and analysis of electrochemical cycling of Li- and Na-ion batteries, an assumption is often made regarding the interphase that forms between the active material and liquid electrolyte at low potentials, the so-called…
We investigate the steady-state charging process of a single-cell quantum battery embedded in an N-cell star network of qubits, each interacting with a fermion reservoir, collectively and individually in equilibrium and non-equilibrium…
Metastability is ubiquitous in diverse complex systems. In open quantum systems, metastability offers protection against dissipation and decoherence, yet its application in quantum batteries remains unexplored. We propose a solid-state open…
Li$_{7-4x}$Ge$_x$La$_3$Zr$_2$O$_{12}$ has been synthesized using the conventional solid-state reaction method by substituting Germanium (Ge) at the Li site, which increases the Li-ion vacancies and leads to an increase in conductivity with…
We explore the potential of novel antiperovskite c-Na3HS to be a solid-state electrolyte for sodium-ion batteries. To investigate the dynamical stability, phase stability, thermal stability, mechanical stability and ionic, electronic and…
In order to replace the conventional liquid electrolytes by solid electrolytes, high room temperature ionic conductivity is required. To achieve such high ionic conductivity, the series Li7-3xGaxLa3Zr1.9Ge0.1O12 was prepared by solid-state…
We investigate the stability of electrodeposition at solid-solid interfaces for materials exhibiting an anisotropic mechanical response. The stability of electrodeposition or resistance to the formation of dendrites is studied within a…
The large volume change of the silicon (Si) during lithiation and delithiation process has long been a problem impeding its application as one of the most promising anode materials for LIBs. In this paper, we proposed a conceptually new…
Passivating solid-electrolyte interphase (SEI) films arising from electrolyte decomposition on low-voltage lithium ion battery anode surfaces are critical for battery operations. We review the recent theoretical literature on electrolyte…
In electrochemical systems, the structure of electrical double layers (EDLs) near electrode surfaces is crucial for energy conversion and storage functions. While the electrodes in real-world systems are usually heterogeneous, to date the…
We experimentally study the breakup of water-glycerol liquid bridges on non-conductive surfaces and find that spontaneous charge deposition at the receding contact line, slide electrification, can have a substantial influence. Electrostatic…
Solid state batteries can be built based on thiophosphate electrolytes such as beta-Li3PS4. For the preparation of these electrolytes, various solvent-based routes have been reported. For recycling of end-of-life solid state batteries based…
Lithium-ion batteries (LIBs) have become essential in modern energy storage; however, their performance is often limited by the stability and efficiency of their components, particularly the cathode and electrolyte. Transition metal layered…
Lithium-ion batteries are used to store energy in electric vehicles. Physical models based on electro-chemistry accurately predict the cell dynamics, in particular the state of charge. However, these models are nonlinear partial…
We study electrostatic mechanisms of destabilization of highly asymmetric electrolytes. For this purpose, we perform primitive model Monte Carlo simulations of charged macroions immersed in multivalent salt solution. At low salt…
Supercapacitors (aka electrostatic double-layer capacitors -- EDLCs) offer excellent power storage capacity and kinetics, but suffer under rapid self-discharge. We introduced a zeolite framework into the active capacitor electrode, with the…