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Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at…
The structural, mechanical, electronic, optical and thermodynamic properties of the t-X$_{\mathrm{3}}$As$_{\mathrm{4}}$ (X $=$ Si, Ge and Sn) with tetragonal structure have been investigated by first principles calculations. Our calculated…
Solid-state batteries require electrolytes that sustain high ionic conductivity under the mechanical environment of a functioning cell. Lattice strain, arising from stack pressure, thermal cycling, or lattice mismatch at interfaces, can…
Developing sustainable battery electrode manufacturing methods is particularly pressing for alloying-type active materials, such as silicon, which often require additional energy-intensive and solvent-based processing to reinforce them with…
Sodium-ion batteries (SIBs) are cost-effective alternatives to lithium-ion batteries (LIBs), but their low energy density remains a challenge. Current electrode designs fail to simultaneously achieve high areal loading, high active content,…
In this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X=S, Se and Te)…
Topology optimization (TO) of 3D surface-enhanced Raman scattering (SERS) substrates faces challenges in managing field singularities and modeling orientation-averaged anisotropic molecules. We present 3D TO for manufacturable SERS…
Amorphous insulators have localized wave functions that decay with the distance $r$ following exp($-r/\zeta$). Since nanoscale conduction is not excluded at $r<\zeta$, one may use amorphous insulators and take advantage of their size effect…
Sodium chloride (NaCl), a ubiquitous and chemically stable compound, has been considered inert under ambient conditions. Its typical B1 structure is highly isotropic without preferential direction, favoring the growth of a three-dimensional…
We compile data and machine learned models of solid Li-ion electrolyte performance to assess the state of materials discovery efforts and build new insights for future efforts. Candidate electrolyte materials must satisfy several…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
As one of the most abundant interstitial elements, nitrogen (N) is effective in improving yield strength of metallic materials, due to interstitial solid solution strengthening. Doping N can substantially enhance the yield strength but…
Electrochemical degradation of solid electrolytes is a major roadblock in the development of solid-state batteries, and the formed solid-solid interphase (SSI) plays a key role in the performance of solid-state batteries. In this study, by…
Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical…
Thermoelectric energy conversion - the exploitation of the Seebeck effect to convert waste heat into electricity - has attracted an increasing amount of research attention for energy harvesting technology. Niobium-doped strontium titanate…
The nitrogen reduction reaction (NRR), as an efficient and green pathway for ammonia synthesis, plays a crucial role in achieving on-demand ammonia production. This study proposes a novel design concept based on dual-iron atomic sites and…
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
Amorphous semiconductors are important channel semiconductors in thin film transistors (TFTs) which serve not only active-matrix displays, but also flexible electronics for Internet of Things (IoT) applications. Nevertheless, a great…
Solid electrolytes (SEs) for sodium-based superionic conductors (NaSICON) are widely recognized for their excellent ionic conductivity and application in sodium based energy storage systems. While considerable effort has been made to…
Here, we correlate the nanoscale morphology and chemical composition of solid electrolyte interphases (SEI) with the electrochemical property of graphite-based composite electrodes. Using electrochemical strain microscopy (ESM) and X-ray…