Tunable Structured MXenes With Modulated Atomic Environments: A Powerful New Platform for Electrocatalytic Energy Conversion.
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DOI: 10.1002/smll.202203281
Abstract: Owing to their rich surface chemistry, high conductivity, tunable bandgap, and thermal stability, structured 2D transition-metal carbides, nitrides, and carbonitrides (MXenes) with modulated atomic environments have emerged as efficient electrochemical energy conversion systems in the… read more here.
Keywords: energy; atomic environments; tunable structured; energy conversion ... See more keywords
Classification of atomic environments via the Gromov–Wasserstein distance
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DOI: 10.1016/j.commatsci.2020.110144
Abstract: Interpreting molecular dynamics simulations usually involves automated classification of local atomic environments to identify regions of interest. Existing approaches are generally limited to a small number of reference structures and only include limited information about… read more here.
Keywords: wasserstein distance; classification; atomic environments; gromov wasserstein ... See more keywords
Crystal Structures, Local Atomic Environments, and Ion Diffusion Mechanisms of Scandium-Substituted Sodium Superionic Conductor (NASICON) Solid Electrolytes
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DOI: 10.1021/acs.chemmater.7b05237
Abstract: The importance of exploring new solid electrolytes for all-solid-state batteries has led to significant interest in NASICON-type materials. Here, the Sc3+-substituted NASICON compositions Na3ScxZr2–x(SiO4)2–x(PO4)1+x (termed N3) and Na2ScyZr2–y(SiO4)1–y(PO4)2+y (termed N2) (x, y = 0–1) are… read more here.
Keywords: structures local; crystal structures; spectroscopy; solid electrolytes ... See more keywords