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Updated: Jan 1, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Published on: April 12, 2019

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TiO2を基に水素を表面で脱水させる際の表面結合ダイナミクス

Shijing Tan1, Hao Feng1, Qijing Zheng1

  • 1Hefei National Laboratory for Physical Sciences at the Microscale and Synergetic Innovation Center of Quantum Information & Quantum Physics (CAS) , University of Science and Technology of China , Hefei , Anhui 230026 , China.

Journal of the American Chemical Society
|December 18, 2019
PubMed
まとめ

金属酸化物の水脱水過程で水素原子の動きを追跡することは困難です. この研究では,TiO2の水脱水を正確に測定し,振動刺激とインターフェイスの水素結合がH原子移転を促進することを明らかにしました.

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