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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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水中の異質な触媒のための尿素機能化された自己組み立て分子プリズム

Prodip Howlader1, Paramita Das1, Ennio Zangrando2

  • 1Department of Inorganic and Physical Chemistry, Indian Institute of Science , Bangalore 560012, India.

Journal of the American Chemical Society
|January 16, 2016
PubMed
まとめ

この研究は,水性反応のための新しい3DパラジウムIIプリズマ触媒を導入します. この分子容器は マイケルとディエルス-アルダー反応を効率的に触媒化し,より単純な構造と比較して再利用性と活性性を示しています.

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Heterogeneous catalysis involves a catalyst in a different phase from the reactants. It is a process where the catalyst and the reactants are in distinct phases, typically solid and gas or liquid.Most heterogeneous catalysts are metals, metal oxides, or acids. The list includes transition metals like iron (Fe), cobalt (Co), nickel (Ni), palladium (Pd), platinum (Pt), chromium (Cr), manganese (Mn), tungsten (W), silver (Ag), and copper (Cu). These metals possess partially vacant d orbitals that...
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