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Updated: May 29, 2025

Synthesis and Testing of Supported Pt-Cu Solid Solution Nanoparticle Catalysts for Propane Dehydrogenation
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通过量子蒙特卡洛对铜的二氧化碳减少反应的选择性步骤的分辨率

Roman Fanta1,2, Michal Bajdich1

  • 1SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.

The journal of physical chemistry letters
|February 3, 2025
PubMed
概括

固定节点扩散蒙特卡洛 (FNDMC) 准确地对铜电催化剂进行一氧化碳减排的基准. 这种方法揭示了密度函数理论 (DFT) 的局限性,并突出了水.

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Unlike the easy catalytic hydrogenation of an alkene double bond, hydrogenation of a benzene double bond under similar reaction conditions does not take place easily. For example, in the reduction of stilbene, the benzene ring remains unaffected while the alkene bond gets reduced. Hydrogenation of an alkene double bond is exothermic and a favorable process. In contrast, to hydrogenate the first unsaturated bond of benzene, an energy input is needed; that is, the process is endothermic. This is...
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