A methodology is proposed to formulate halide perovskite device models in which the conduction and recombination electronic variables are influenced by internal state variables. The neuron-style models form a class of models that capture dynamical complexity with a favorable economy of parameters, toward the identification of the dominant global dynamic...

Designed a strong solvating electrolyte for simultaneous modulation of dipolar-dipolar and ion-dipolar interactions, reconstructing hydrogen bonding network and solvation structure. Effectively broadened the operational temperature range of AZIBs (−50–90 °C), inducing preferred growth of zinc dendrites along (001) plane. Significantly suppressed anode...

A surface-to-bulk modification is proposed for Ni-rich LiNi0.83Co0.06Mn0.11O2, creating an amorphous lithium phosphates outmost layer, a reconstructed NiO layer at the subsurface, and a gradient phosphorus doping in the bulk. The multifunctional structure effectively preserves its lattice integrity, prevents interfacial side reactions, and enhances...

Grand-Canonical Density Functional Theory (GC-DFT) evaluation of a broad materials space of nitrogen reduction reaction catalyst candidates reveals key principles to guide the exploration of more complex catalyst materials spaces. This work shows that electrocatalysts with reactive metal centers combined with less oxidizing covalent dopants activate...

This work demonstrates how operando magnetometry techniques can track the dynamic electron transfer during transition-metal catalysis in real time and investigate the charge storage mechanism in a conversion-type battery material. The findings share here to provide a fundamental understanding of important electrochemical processes and useful guidelines...

Grain boundaries and surfaces are critical to the properties of polycrystalline solid electrolytes (SEs). A survey of 590 surfaces and grain boundaries of SEs demonstrates bulk SEs' properties alone are not representative for a complete assessment of these materials. Changes in mechanical and electronic properties at grain boundaries are extremely...