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Introduction to Density-Functional Theory and ab-Initio Molecular Dynamics
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Lattice Oxygen Mechanism Induced on Nickel Sites by Cl– Adsorption for Efficient Seawater Oxidation Reaction
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Ab initio molecular dynamics: basic concepts, current trends and novel applications
6天前
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CO2-mediated organocatalytic chlorine evolution under industrial conditions
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Ab initio molecular dynamics for liquid metals
7天前
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Tracking the role of compressive strain in bowl-Like Co-MOFs structural evolution in water oxidation reaction, Appl. Catal. B: Environ. Energy 354 (2024) 124114
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Single-Atom Ru-Triggered Lattice Oxygen Redox Mechanism for Enhanced Acidic Water Oxidation
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Single-Atom and Bimetallic Nanoalloy Supported on Nanotubes as a Bifunctional Electrocatalyst for Ultrahigh-Current-Density Overall Water Splitting
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High-Entropy Environments Enable Metal Surface-Catalyzed Nucleophilic Electrooxidation
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Amorphous Phosphates Tailor Local Proton Supply for Alkaline Hydrogen Evolution Electrocatalysis
13天前
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