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Updated: Nov 20, 2025

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

Published on: April 12, 2019

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モデル単原子触媒のCO吸収を解析する

Jan Hulva1, Matthias Meier1,2, Roland Bliem1

  • 1Institute of Applied Physics, TU Wien, Vienna, Austria.

Science (New York, N.Y.)
|January 22, 2021
PubMed
まとめ

鉄酸化物支柱の単原子触媒を調査すると,金属-CO結合の強さが大きく異なることが明らかになる. 地元の環境と電荷移転効果は,触媒の安定性と反応性に影響し,吸収エネルギーに影響します.

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