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Modulating the local coordination environment of single-atom catalysts for enhanced catalytic performance
The local coordination environment of catalysts has been investigated for an extended period to obtain enhanced catalytic performance. Especially...
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Spatiotemporal evolution of the coupling coordination between inheritance of local culture and new-style urbanization in China
The rapid new-style urbanization process in China has had a significant impact on the inheritance and protection of local culture. This paper...
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Reaction environment self-modification on low-coordination Ni2+ octahedra atomic interface for superior electrocatalytic overall water splitting
Large scale synthesis of high-efficiency bifunctional electrocatalyst based on cost-effective and earth-abundant transition metal for overall water...
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Coordination environments tune the activity of oxygen catalysis on single atom catalysts: A computational study
Designing highly efficient bifunctional electrocatalysts for oxygen reduction and evolution reaction (ORR/OER) is extremely important for develo**...
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Pecularities of XANES Simulations for Cu(II) Sites in Square-Planar Coordination in Cu-Exchanged Zeolites
AbstractUnderstanding the relationship between the active sites structure of the catalysts based on Cu-exchange zeolites and their productivity is an...
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Coordination engineering of cobalt phthalocyanine by functionalized carbon nanotube for efficient and highly stable carbon dioxide reduction at high current density
Coordination engineering can enhance the activity and stability of the catalyst in heterogeneous catalysis. However, the axial coordination...
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Constructing high coordination number of Ir-O-Ru bonds in IrRuOx nanomeshes for highly stable acidic oxygen evolution reaction
IrRu bimetallic oxides are recognized as the promising acidic oxygen evolution reaction (OER) catalysts, but breaking the tradeoff between their...
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Develo** an Informatics Work Environment
Data are the equivalent to experimental samples within materials and catalyst informatics, with computers acting as the equivalent of experimental...
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Co2+-coordination-assisted enhancement of mechanical and iodynamic properties of 3D graphene-based double network hydrogels for all-solid-state supercapacitors
This paper reports an enhanced strategy for improving the mechanical flexibility and ionic kinetic properties of a double network hydrogel based on Co
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Solvent coordination engineering for high-quality hybrid organic-inorganic perovskite films
Identifying the structure of iodoplumbate complexes in various solutions is essential for linking the coordination environment of the perovskite...
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Amorphous nickel hydroxide shell tailors local chemical environment on platinum surface for alkaline hydrogen evolution reaction
In analogy to natural enzymes, an elaborated design of catalytic systems with a specifically tailored local chemical environment could substantially...
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A highly efficient humidity sensor based on lead (II) coordination polymer via in-situ decarboxylation and hydrolysis synthesis
Function-oriented design of coordination polymers is emerging as an attracting topic to explore their practical applications, e.g., gas/humidity...
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H-bonding interactions enable a 3D pillared cobalt (II) coordination polymer for touchless finger moisture detection
Coordination polymers (CPs) are emerging as the next generation of macromolecule materials in many industrial and technological applications, e. g....
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Coordination environments build up and tune a superior synergistic “genome” toward novel trifunctional (TM-NxO4−x)@g-C16N3-H3: High-throughput inspection of ultra-high activity for water splitting and oxygen reduction reactions
Emerging as a prominent area of focus in energy conversion and storage technologies, the development of highly active metal-based single-atom...
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Multiplicity of Zn coordination sites at cubic spinel ferrites: magnetism and influence of the Zn d band
Zinc substituted nickel ferrite (Zn x Ni 1 − x Fe 2 O 4 ) is investigated under density functional theory (DFT) within the DFT + U approximation for x ≤ 0.50,...
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Manipulating micro-electric field and coordination-saturated site configuration boosted activity and safety of frustrated single-atom Cu/O Lewis pair for acetylene hydrochlorination
Simultaneously boosting acetylene hydrochlorination activity and avoiding formation of explosive copper acetylide over Cu-based catalyst, which...
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Center-environment deep transfer machine learning across crystal structures: from spinel oxides to perovskite oxides
In data-driven materials design where the target materials have limited data, the transfer machine learning from large known source materials,...
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Effect of coordination environment on the localization behavior and band tail states of Zn0.7In0.3Fe2O4 and Zn0.3In0.7Fe2O4 nanoparticles
The interplay of the coordination environment and localization behavior in ferrites is one of the fascinating and least discussed problems. We report...
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Formation energetics/dynamics of icosahedral clusters in supercooled metallic liquids in the dynamic equilibrium regime: Gibbs free energy, entropy, enthalpy, and connection to coordination shells
Icosahedral (ICO) clusters are known to exist in many supercooled metallic liquids and believed to play an important role in stabilizing the liquid...
