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Updated: Feb 18, 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

Published on: April 12, 2019

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在二氧化物和水结合中以基导向的反应性-[Pd(NHC) 2(η2-O2)

Taryn D Palluccio1, Xiaochen Cai2, Subhojit Majumdar2

  • 1Department of Chemistry, Tufts University , 62 Talbot Avenue, Medford, Massachusetts 02155, United States.

Journal of the American Chemical Society
|November 28, 2017
PubMed
概括

这项研究揭示了一种新的过氧化物复合物,cis-[Pd(IPr) 2,这与氧气进一步反应,形成一种独特的bis-超氧化物复合物,trans-[Pd(IPr) 2. 这种复合物的反应性增加与影响氧结合的固体因素有关.

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