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Emerging atomistic modeling methods for heterogeneous electrocatalysis
Heterogeneous electrocatalysis lies at the center of various technologies that could help
enable a sustainable future. However, its complexity makes it challenging to accurately and …
enable a sustainable future. However, its complexity makes it challenging to accurately and …
Enabling selective zinc-ion intercalation by a eutectic electrolyte for practical anodeless zinc batteries
Two major challenges hinder the advance of aqueous zinc metal batteries for sustainable
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
stationary storage:(1) achieving predominant Zn-ion (de) intercalation at the oxide cathode …
Stability and redox mechanisms of Ni-rich NMC cathodes: insights from first-principles many-body calculations
Ni-rich LiNi a Mn b Co c O2 (NMC) cathodes undergo a series of degradation reactions, a
prominent one being oxygen loss from the surface of the NMC particles; this process is more …
prominent one being oxygen loss from the surface of the NMC particles; this process is more …
Elucidating a dissolution–deposition reaction mechanism by multimodal synchrotron X-ray characterization in aqueous Zn/MnO 2 batteries
Aqueous Zn/MnO2 batteries with their environmental sustainability and competitive cost, are
becoming a promising, safe alternative for grid-scale electrochemical energy storage …
becoming a promising, safe alternative for grid-scale electrochemical energy storage …
Theoretical approaches to study degradation in Li-ion battery cathodes: Crucial role of exchange and correlation
Li-ion batteries have become essential in energy storage, with demand rising steadily.
Cathodes, crucial for determining capacity and voltage, face challenges like degradation in …
Cathodes, crucial for determining capacity and voltage, face challenges like degradation in …
High-spin state of a ferrocene electron donor revealed by optical and X-ray transient absorption spectroscopy
Ferrocene is one of the most common electron donors, and map** its ligand-field excited
states is critical to designing donor–acceptor (D–A) molecules with long-lived charge …
states is critical to designing donor–acceptor (D–A) molecules with long-lived charge …
Speciation of toxic pollutants in Pb/Zn smelter slags by X-ray Absorption Spectroscopy in the context of the literature
Pb/Zn smelter slag is a hazardous industrial waste from the Imperial Smelting Process (ISP).
The speciation of zinc, lead, copper and arsenic in the slag controls their recovery or fate in …
The speciation of zinc, lead, copper and arsenic in the slag controls their recovery or fate in …
Bridging the gap between the X-ray absorption spectroscopy and the computational catalysis communities in heterogeneous catalysis: a perspective on the current …
X-ray absorption spectroscopy (XAS)[extended X-ray absorption fine structure (EXAFS) and
X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous …
X-ray absorption near-edge structure (XANES)] is a key technique within the heterogeneous …
Understanding Trace Iron and Chromium Incorporation During Gibbsite Crystallization and Effects on Mineral Dissolution
Incorporation of pollutants, eg, heavy metals, or critical elements, eg, lithium, as impurities in
mineral phases can significantly affect their mobility or sequestration in the environment …
mineral phases can significantly affect their mobility or sequestration in the environment …
Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria
By combining experimental data with density functional theory-based ab initio molecular
dynamics modeling, this work provides evidence that nonclassical electrostriction in …
dynamics modeling, this work provides evidence that nonclassical electrostriction in …