DFT

Phosphorus-Tuned Nickel Boride Nanocatalysts For Lithium-Sulfur Batteries

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Phosphorus-Tuned Nickel Boride Nanocatalysts For Lithium-Sulfur Batteries

丨Source Compilation Public Information丨Copyright belongs to the original author丨 丨Aiming to share academic exchanges丨Limited capability welcome correction丨 「Shanghai Daisuan Technology Co., Ltd」has provided a total of over 1400 simulation calculation services to more than 230 universities/research institutes at home and abroad,empowering scientific research to speed up and increase efficiency!Collaborating experimental research groups have published academic … Read more

Atomic Dispersed Indium and Cerium Sites for Selective CO2 Reduction to Formate

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Atomic Dispersed Indium and Cerium Sites for Selective CO2 Reduction to Formate

Currently, the single-atom combination catalysts (SACCs) for the electrochemical reduction of carbon dioxide (CO2RR) to formic acid (HCOOH) are still very limited, especially those based on lanthanide elements. In this study, we successfully synthesized a novel type of SACCs with atomically dispersed In and Ce active sites on a nitrogen-doped carbon matrix (InCe/CN). The aberration-corrected … Read more

Role of Iron in Ni-Fe Alloy Nanoparticles for Electrocatalytic Ethanol to Acetic Acid Conversion

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Role of Iron in Ni-Fe Alloy Nanoparticles for Electrocatalytic Ethanol to Acetic Acid Conversion

Electrooxidizing ethanol to value-added acetic acid is a typical case of replacing the oxygen evolution reaction to promote the cathodic hydrogen evolution reaction and save energy.This paper proposes a colloidal strategy for preparing nickel-iron bimetallic alloy nanoparticles (NPs) as efficient electrocatalysts for ethanol electrooxidation in alkaline media. In a 1.0 M potassium hydroxide (KOH) solution … Read more

Weak σ–π–σ Interaction Stabilizes Oxygen Redox in Li-Rich Cathodes

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Weak σ–π–σ Interaction Stabilizes Oxygen Redox in Li-Rich Cathodes

[Research Background] The key to controlling the oxygen oxidation-reduction chemistry is to adjust the chemical environment of the lattice oxygen with redox activity, namely the Li2MnO3-like domains.Recent studies have shown that aggregated large-sizeLi2MnO3-like domains can lead to irreversible TM migration and oxygen oxidation-reduction, resulting in notorious capacity fading and voltage decay. According to Pauling’s rules, … Read more