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Open AccessAuthor Correction: Surface charge as activity descriptors for electrochemical CO2 reduction to multi-carbon products on organic-functionalised Cu
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Open AccessSurface charge as activity descriptors for electrochemical CO2 reduction to multi-carbon products on organic-functionalised Cu
Intensive research in electrochemical CO2 reduction reaction has resulted in the discovery of numerous high-performance catalysts selective to multi-carbon products, with most of these catalysts still being purel...
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Article
Open AccessEPIC STAR: a reliable and efficient approach for phonon- and impurity-limited charge transport calculations
A computationally efficient first-principles approach to predict intrinsic semiconductor charge transport properties is proposed. By using a generalized Eliashberg function for short-range electron–phonon scat...
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Article
Open AccessMulti Band Gap Electronic Structure in CH3NH3PbI3
Organo-lead halide perovskite solar cells represent a revolutionary shift in solar photovoltaics, introducing relatively soft defect containing semiconductors as materials with excellent charge collection for ...
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Article
Open AccessBuilding better lithium-sulfur batteries: from LiNO3 to solid oxide catalyst
Lithium nitrate (LiNO3) is known as an important electrolyte additive in lithium-sulfur (Li-S) batteries. The prevailing understanding is that LiNO3 reacts with metallic lithium anode to form a passivation layer ...
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Article
Open AccessStructural Instability of Epitaxial (001) BiFeO3 Thin Films under Tensile Strain
We explore BiFeO3 under tensile strain using first-principles calculations. We find that the actual structures are more complex than what had been previously thought and that there is a strong shear deformation t...
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Selection guidelines for ionic dielectrics with gigantic dielectric response (GDR) based on polaronic phase transition criteria
Dielectric materials with GDR (e.g. CaCu3Ti4O12 – CCTO and isostructural systems, co-doped NiO etc) attract major research interest due to their bright prospective in energy storage and memory devices. However, a...
