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Updated: Jan 8, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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カタリスト設計における理論から実践へのdバンドモデルの合理化

Wenyao Chen1, Gang Qian1, Haifeng Wang2

  • 1State Key Laboratory of Chemical Engineering and Low-carbon Technology, East China University of Science and Technology, Shanghai 200237, China.

Journal of the American Chemical Society
|December 15, 2025
PubMed
まとめ

触媒の設計は金属のd帯構造を理解することで進みます. 新しい方法と柔軟なモデルは,現実世界のアプリケーションに触媒性能を調整するのに役立ちます.

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