相关实验视频

Updated: Sep 11, 2025

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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机器学习与高通量DFT的协同作用,为进化反应设计高效的单原子催化剂.

Shu-Long Li1,2,3,4, Hongyuan Zhou3, Zuhui Zhou3

  • 1College of Materials and Energy, Guang'an Institute of Technology, Guang'an, Sichuan, 638000, China.

Small methods
|August 13, 2025
PubMed
概括

机器学习和DFT计算确定了进化反应 (HER) 的优质单原子催化剂 (SAC). 几种基于石墨烯的SAC表现出比商业Pt/C更高的HER活性,加速了催化剂设计.

关键词:
GYY 是一个年龄段.描述器描述器是一个描述器.气演化反应反应的反应机器学习是机器学习.一个原子的催化剂.

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Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

Catalytic hydrogenation of alkenes is a transition-metal catalyzed reduction of the double bond using molecular hydrogen to give alkanes. The mode of hydrogen addition follows syn stereochemistry.
The metal catalyst used can be either heterogeneous or homogeneous. When hydrogenation of an alkene generates a chiral center, a pair of enantiomeric products is expected to form. However, an enantiomeric excess of one of the products can be facilitated using an enantioselective reaction or an...
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Alkenes undergo reduction by the addition of molecular hydrogen to give alkanes. Because the process generally occurs in the presence of a transition-metal catalyst, the reaction is called catalytic hydrogenation.
Metals like palladium, platinum, and nickel are commonly used in their solid forms — fine powder on an inert surface. As these catalysts remain insoluble in the reaction mixture, they are referred to as heterogeneous catalysts.
The hydrogenation process takes place on the...
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