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Water electrolysis is an ideal method for industrial green hydrogen production. However, due to increasing scarcity of freshwater, it is inevitable to develop advanced catalysts for electrolyzing seawater especially at large current density. This work reports a unique Ru nanocrystal coupled amorphous‐crystal Ni(Fe)P2 nanosheet bifunctional catalyst (Ru‐Ni(Fe)P2/NF), caused by partial substitution...
Developing high‐efficiency and cost‐effective bifunctional catalysts for water electrolysis is fascinating but still remains challenging. Thus, diverse strategies have been utilized to boost the activity toward oxygen/hydrogen evolution reactions (OER/HER) for water splitting. Among them, composition and structure engineering as an effective strategy has received extensive attention. Here, by means...
The coordination environment of Ru centers determines their catalytic performance, however, much less attention is focused on cluster‐induced charge transfer in a Ru single‐atom system. Herein, by density functional theory (DFT) calculations, a competitive coordination‐pairing between Ru clusters (RuRu bond) and single‐atoms (RuO bond) is revealed leading to the charge redistribution between Ru...
Owing to the interacted anion and cation redox dynamics in Li2MnO3, the high energy density can be obtained for lithium‐rich manganese‐based layered transition metal (TM) oxide [Li1.2Ni0.2Mn0.6O2, LNMO]. However, irreversible migration of Mn ions and oxygen release during highly de‐lithiation can destroy its layered structure, leading to voltage and capacity decline. Herein, non‐TM antimony (Sb) is...
Platinum (Pt), as a commonly used electrocatalyst in direct methanol fuel cells (DMFCs), suffers from sluggish kinetics of both the methanol oxidation reaction (MOR) and oxygen reduction reaction (ORR). Geometric engineering has been proven effective for improving the MOR and ORR activities. Thus, by modulating the Pt precursor and poly(vinylpyrrolidone) (PVP) dosages, different porous PtCu nanotubes...
The density functional theory calculation results reveal that the adjacent defect concentration and electronic spin state can effectively activate the CoIII sites in the atomically thin nanosheets, facilitating the thermodynamic transformation of *O to *OOH, thus offering ultrahigh charge transfer properties and efficiently stabilizing the phase. This undoubtedly evidences that, for metal sulfides,...
Developing high‐efficiency electrocatalysts toward overall water splitting is an increasingly important area for sustainable energy evolution. Theoretical calculation results demonstrate that the incorporation of Ru optimizes the Gibbs free energy of adsorption of H2O molecules and intermediates for the hydrogen/oxygen evolution reactions (HER/OER) on metal selenide sites, thus boosting electrocatalytic...
In this study, PtCu‐Mo2C heterostructure with charge redistribution is investigated via first‐principles theoretical calculations. Mo2C can promote the formation of the electron‐rich region of PtCu as an active site, displaying an optimized adsorption behavior toward hydrogen in terms of reduced thermodynamic energy barriers. Owing to the attractive density functional theory calculation results, the...
Realizing efficiency and stable hydrogen production by water electrolysis under high current densities is essential to the forthcoming hydrogen economy. However, its industrial breakthrough is seriously limited by bifunctional catalysts with slow hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) electrocatalytic processes. Herein, an ultralow Ru incorporated amorphous cobalt‐based...
To improve the catalytic activity of the catalysts, it is key to intensifying the intrinsic activity of active sites or increasing the exposure of accessible active sites. In this work, an efficient oxygen reduction electrocatalyst is designed that confines plentiful FeCx nanoclusters with Fe‐N4 sites in a concave porous S‐N co‐doped carbon matrix, readily accessible for the oxygen reduction reaction...
Exploring earth‐abundant bifunctional electrocatalysts with high efficiency for water electrolysis is extremely demanding and challenging. Herein, density functional theory (DFT) predictions reveal that coupling Ni with Ni3C can not only facilitate the oxygen evolution reaction (OER) kinetics, but also optimize the hydrogen adsorption and water adsorption energies. Experimentally, a facile strategy...
Synergistic integration of two active metal‐based compounds can lead to much higher electrocatalytic activity than either of the two individually, due to the interfacial effects. Herein, a proof‐of‐concept strategy is creatively developed for the successful fabrication of twinned tungsten carbonitride (WCN) nanocrystals, where W2C and WN are chemically bonded at the molecule level. High‐angle annular...
Developing a facile and cost‐efficient method to synthesize carbon‐based nanomaterials possessing excellent structural and functional properties has become one of the most attractive topics in energy conversion and storage fields. In this study, density functional theory calculation results reveal the origin of high oxygen reduction reaction (ORR) activity predominantly derived from the synergistic...
Tuning the electron structure is of vital importance for designing high active electrode materials. Here, for boosting the capacitive performance of tungsten oxide, an atomic scale engineering approach to optimize the electronic structure of tungsten oxide by Ni doping is reported. Density functional theory calculations disclose that through Ni doping, the density of state at Fermi level for tungsten...
To guarantee the normal operation of next generation portable electronics and wearable devices, together with avoiding electromagnetic wave pollution, it is urgent to find a material possessing flexibility, ultrahigh conductive, and superb electromagnetic interference shielding effectiveness (EMI SE) simultaneously. In this work, inspired by a building bricks toy with the interlock system, we design...
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