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Updated: Aug 20, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

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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NH3の同吸収O原子によるPt{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle Pt}{\displaystyle

Dmitriy Borodin1,2, Oihana Galparsoro3,4, Igor Rahinov5

  • 1Institute for Physical Chemistry, Georg-August University of Goettingen, Tammannstraße 6, Goettingen37077, Germany.

Journal of the American Chemical Society
|November 18, 2022
PubMed
まとめ

酸素原子をプラチナ (Pt) 表面に吸収すると,アンモニア (NH3) の吸収率が大幅に低下し,拡散障壁が増加します. この研究は,これらの相互作用をモデル化し,表面化学と触媒の行動に関する重要な洞察を明らかにしています.

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