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Showing 1–5 of 5 results
Advanced filters: Author: Zhong-Kang Han Clear advanced filters

  • The reconstruction of rutile TiO2 (110) impacts its surface chemistry and catalytic properties. Here, the authors offer a detailed understanding of the asymmetric surface reconstruction of TiO2 (110)-(1×2) through a combination of STEM and DFT calculations.

    • Wentao Yuan
    • Bingwei Chen
    • Yong Wang
    ResearchOpen Access
    Nature Communications
    Volume: 15, P: 1-7

  • Single-atom metal alloys attract considerable interest as alternative metal hydrogenation catalysts. Here the authors combine first-principles calculations with compressed-sensing data-analytics approaches to develop stability and activity’s descriptors for screening single atom alloy catalysts.

    • Zhong-Kang Han
    • Debalaya Sarker
    • Sergey V. Levchenko
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-9

  • This work demonstrates that epitaxial match at the oxide-support interfaces plays a critical role in determining whether supported metal nanoparticles oxidize from the interface or the free surface in oxygen, thereby enabling controlled oxidation.

    • Shiyuan Chen
    • Kai Zhang
    • Yong Wang
    ResearchOpen Access
    Nature Communications
    Volume: 16, P: 1-8

  • Using a combination of femtosecond pump-probe spectroscopy and first-principles calculations, Debnath et al. elucidated the halide-dependence of the excited state vibrational coherences in hybrid organic-inorganic perovskite nanocrystals. The study revealed an intrinsic anharmonicity of lead-halide framework, which correlates with perovskite stability and is influenced by the interaction between the framework and the organic molecules.

    • Tushar Debnath
    • Debalaya Sarker
    • Jochen Feldmann
    ResearchOpen Access
    Nature Communications
    Volume: 12, P: 1-9