相关论文: A Semi-Empirical Descriptor for Open Circuit Volta…
Batteries are an essential component in a deeply decarbonized future. Understanding battery performance and "useful life" as a function of design and use is of paramount importance to accelerating adoption. Historically, battery state of…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
Separation of hydrocarbons is one of the most energy demanding processes. The need to develop materials for the selective adsorption of hydrocarbons, under reasonable conditions, is therefore of paramount importance. This work unveils…
Among the parameters determining the efficiency of an organic solar cell, the open-circuit voltage ($V_\text{OC}$) is the one with most room for improvement. Existing models for the description of $V_\text{OC}$ assume that photogenerated…
Crack growth in lithium-ion battery electrodes is typically detrimental and undesirable. However, recent experiments suggest that stabilized fracture of cathode active materials in liquid electrolytes can increase electrochemically active…
The conductivity of organic semiconductors is measured {\it in-situ} and continuously with a bottom contact configuration, as a function of film thickness at various gate voltages. The depletion layer thickness can be directly determined as…
The energy level alignment of the two organic materials forming the TTF-TCNQ interface is analyzed by means of a local orbital DFT calculation, including an appropriate correction for the transport energy gaps associated with both…
The participation of oxygen or other anionic species in redox activities in cathode materials for lithium and sodium-ion battery systems is known to play a role in governing the useful capacity of these batteries. Directly probing anionic…
Oxygen-deficient TiO$_2$ in the rutile structure as well as the Ti$_3$O$_5$ Magn{\'e}li phase is investigated within the charge self-consistent combination of density functional theory (DFT) with dynamical mean-field theory (DMFT). It is…
Organic mixed conductors (OMCs) represent a promising class of materials for applications in bioelectronics, physical computing, and thermoelectrics. Rather unparalleled, OMCs feature dynamics spanning multiple length and time scales,…
Electrically driven insulator-metal transitions in prototypical quantum materials such as VO2 offer a foundational platform for designing novel solid-state devices. Tuning the V: O stoichiometry offers a vast electronic phase space with…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
Development of energy storage technologies that can exhibit higher energy densities, better safety, and lower supply-chain constraints than the current state-of-the-art Li-ion batteries (LIBs) is crucial for our transition into sustainable…
The development of novel functional materials in experimental labs combined with computer-based compound simulation brings the vision of materials design on a microscopic scale continuously closer to reality. For many applications interface…
Describing Li-ion battery positive electrodes in terms of distinct transition metal or oxygen redox regimes can lead to confusion in understanding metal-ligand hybridisation, oxygen dimerisation, and degradation. There is a pressing need to…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric field consists of two parts: the electrostatic energy of the…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
Key to advancing lithium-ion battery technology, and in particular fast charging capabilities, is our ability to follow and understand the dynamic processes occurring in operating materials under realistic conditions, in real time, and on…
Rechargeable lithium metal batteries (LMBs) with an ultrahigh theoretical energy density have attracted more and more attentions for their crucial applications of portable electronic devices, electric vehicles, and smart grids. However, the…