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Creators/Authors contains: "Sun, Yuanhui"

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  1. Electrides have emerged as promising materials with exotic properties due to the presence of localized electrons detached from all atoms. Despite the continuous discovery of many new electrides, most of them are based on atypical compositions, and their applications require an inert surface structure to passivate reactive excess electrons. Here, we demonstrate a different route to attain tunable electrides. We first report that monolayer transition metal dichalcogenides (TMDCs) exhibit weak electride characteristics, which is the remainder of the electride feature of the transition metal sublattice. By introducing chalcogen vacancies, the enhanced electride characteristics are comparable to those of known electrides. Since the precise tailoring of the chalcogen vacancy concentration has been achieved experimentally, we proposed that TMDCs can be used to build electrides with controllable intensities. Furthermore, we demonstrate that the electride states at the chalcogen vacancy of monolayer TMDCs will play an important role in catalyzing hydrogen evolution reactions. 
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    Free, publicly-accessible full text available June 13, 2025
  2. Most metals adopt simple structures such as body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal close-packed (HCP) structures in specific groupings across the periodic table, and many undergo transitions to surprisingly complex structures on compression, not expected from conventional free-electron-based theories of metals. First-principles calculations have been able to reproduce many observed structures and transitions, but a unified, predictive theory that underlies this behavior is not yet in hand. Discovered by analyzing the electronic properties of metals in various lattices over a broad range of sizes and geometries, a remarkably simple theory shows that the stability of metal structures is governed by electrons occupying local interstitial orbitals and their strong chemical interactions. The theory provides a basis for understanding and predicting structures in solid compounds and alloys over a broad range of conditions. 
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  3. Abstract

    A facile synthetic route is presented that produces a porous Ga‐In bimetallic oxide nanophotocatalyst with atomically thin pore walls. The material has an unprecedented electronic structure arising from its ultrathin walls. The bottom of the conduction band and the top of the valence band of the material are distributed on two opposite surfaces separated with a small electrostatic potential difference. This not only shortens the distance by which the photogenerated charges travel from the sites where they are generated to the sites where they catalyze the reactions, but also facilitates charge separations in the material. The porous structure within the walls results in a large density of exposed surface reactive/catalytic sites. Because of these optimized electronic and surface structures, the material exhibits superior photocatalytic activity toward the hydrogen evolution reaction (HER).

     
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