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HiREX:用于扩展过渡金属催化剂数据库的高通量反应性探索

Ali Hashemi1, Sana Bougueroua2, Marie-Pierre Gaigeot2

  • 1Inorganic Systems Engineering, Department of Chemical Engineering, Faculty of Applied Sciences, Delft University of Technology, Van der Maasweg 9, Delft 2629 HZ, The Netherlands.

Journal of chemical information and modeling
|September 22, 2023
PubMed
概括

本研究引入了一种自动化工作流程,用于分析大型数据库中的过渡金属催化剂反应性. 它使得无偏见的探索和分析,加速发现新的高性能催化剂.

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相关概念视频

Heterogeneous Catalysis01:22

Heterogeneous Catalysis

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...