Related papers: A Pseudo-Two-Dimensional (P2D) Model for FeS2 Conv…
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…
2D materials (2DM) and their heterostructures (2D + nD, n = 0,1,2,3) hold significant promise for applications in Electrochemical Energy Storage Systems (EESS), such as batteries. 2DM can serve as van der Waals (vdW) slick interface between…
Physics-based electrochemical battery models derived from porous electrode theory are a very powerful tool for understanding lithium-ion batteries, as well as for improving their design and management. Different model fidelity, and thus…
Two dimensional materials show great potential for use in battery electrodes and are believed to be particularly promising for high-rate applications. However, there does not seem to be much hard evidence for the superior rate-performance…
The pseudo-two-dimensional (P2D) model is a complex mathematical model that can capture the electrochemical processes in Li-ion batteries. However, the model also brings a heavy computational burden. Many simplifications to the model have…
As the core determinant of lithium-ion battery performance, electrode materials play a crucial role in defining the battery's capacity, cycling stability, and durability. During charging and discharging, electrode materials undergo complex…
In this paper, a core-shell enhanced single particle model for iron-phosphate battery cells is formulated, implemented, and verified. Starting from the description of the positive and negative electrodes charge and mass transport dynamics,…
We present a generalizable scale-bridging computational framework that enables predictive modeling of insertion-type electrode materials from atomistic to device scales. Applied to sodium manganese hexacyanoferrate, a promising cathode…
As an anode material for lithium-ion batteries, amorphous silicon offers a significantly higher energy density than the graphite anodes currently used. Alloying reactions of lithium and silicon, however, induce large deformation and lead to…
Discovering new electrodes for sodium-ion battery requires clear understanding of the material process during battery operation. Using first-principles calculations, we identify mechanisms of ionic diffusion and electronic transfer in newly…
The surface coating of cathodes using insulator films has proven to be a promising method for high-voltage cathode stabilization in Li-ion batteries. However, there is still substantial uncertainty about how these films function,…
Two-dimensional (2D) materials are a new class of materials with interesting physical properties and ranging from nanoelectronics to sensing and photonics. In addition to graphene, the most studied 2D material, monolayers of other layered…
We demonstrate how weak hybridization can lead to apparent heavy doping of 2d materials even in case of physisorptive binding. Combining ab-intio calculations and a generic model we show that strong reshaping of Fermi surfaces and changes…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…
Discovery of atomically thin black phosphorus (called phosphorene) holds promise to be used as an alternative two-dimensional material to graphene and transition metal dichalcogenides especially as an anode material for lithium-ion…
Achieving Li-S batteries' promise of significantly higher gravimetric energy density and lower cost than Li-ion batteries requires researchers to delineate the most important factors affecting the performance of this technology. By encoding…
Atomically thin layered two-dimensional materials, including transition-metal dichacolgenide (TMDC) and black phosphorus (BP), (1) have been receiving much attention, because of their promising physical properties and potential applications…
As the design of single-component battery electrodes has matured, the battery industry has turned to hybrid electrodes with blends of two or more active materials to enhance battery performance. Leveraging the best properties of each…
Fluid, heat and species transport and oxygen reduction in the cathode of a PEM fuel cell are simulated using multi relaxation lattice Boltzmann method. Heat generation due to oxygen reduction and its effects on transport and reaction are…
This paper proposes physical-based, reduced-order electrochemical models that are much faster than the electrochemical pseudo 2D (P2D) model, while providing high accuracy even under the challenging conditions of high C-rate and strong…