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Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

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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...
3.4K
Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

8.1K
Introduction
Like alkenes, alkynes can be reduced to alkanes in the presence of transition metal catalysts such as Pt, Pd, or Ni. The reaction involves two sequential syn additions of hydrogen via a cis-alkene intermediate.
8.1K
Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

12.5K
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...
12.5K
Regioselectivity and Stereochemistry of Hydroboration02:36

Regioselectivity and Stereochemistry of Hydroboration

8.4K
A significant aspect of hydroboration–oxidation is the regio- and stereochemical outcome of the reaction.
Hydroboration proceeds in a concerted fashion with the attack of borane on the π bond, giving a cyclic four-centered transition state. The –BH2 group is bonded to the less substituted carbon and –H to the more substituted carbon. The concerted nature requires the simultaneous addition of –H and –BH2 across the same face of the alkene giving syn...
8.4K
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

4.8K
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...
4.8K
Alkynes to Aldehydes and Ketones: Hydroboration-Oxidation02:47

Alkynes to Aldehydes and Ketones: Hydroboration-Oxidation

18.9K
Introduction
One of the convenient methods for the preparation of aldehydes and ketones is via hydration of alkynes. Hydroboration-oxidation of alkynes is an indirect hydration reaction in which an alkyne is treated with borane followed by oxidation with alkaline peroxide to form an enol that rapidly converts into an aldehyde or a ketone. Terminal alkynes form aldehydes, whereas internal alkynes give ketones as the final product.
18.9K

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Updated: Sep 10, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
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Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction

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过渡金属双原子催化剂的合理设计在缺陷的h-BN中用于CO2化和循环添加

Tairen Long1, Yue Zhang2, Zexing Cao1

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces and Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, China.

ACS applied materials & interfaces
|August 24, 2025
PubMed
概括

双原子催化剂 (DAC) 在转化二氧化碳 (CO2) 成为化学物质方面具有前景. 这项研究设计了用于二氧化碳化和循环添加的M1-P1/VBN催化剂,表现出极好的催化性能.

关键词:
二氧化碳化和循环添加有缺陷的h-BN双原子催化剂第一个原则计算多功能性

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科学领域:

  • 材料科学
  • 催化剂
  • 计算化学

背景情况:

  • 二氧化碳 (CO2) 转化对于应对能源和环境挑战至关重要.
  • 双原子催化剂 (DAC) 为有效利用二氧化碳提供了一个有前途的途径.
  • 缺陷的六角化物 (h-BN) 为单原子催化剂提供了稳定的支.

研究的目的:

  • 在理论上设计和研究用于二氧化碳转化的新型M1-P1/VBN催化剂.
  • 探索二氧化碳热化成酸 (HCOOH) 和二氧化碳循环添加与氧化物 (PO) 碳酸盐 (PC) 的催化机制.
  • 评估设计的DAC的催化性能,反应途径和稳定性.

主要方法:

  • 使用第一原理计算 (DFT) 来研究电子结构和反应机制.
  • 在各种条件下使用微动力学模拟来评估催化活性.
  • 进行稳定性分析以确认M1-P1/VBN系统的稳定性.

主要成果:

  • 设计了M1-P1/VBN催化剂,其中包括缺陷的h-BN上的单一过渡金属 (Ir,Rh,Co) 和.
  • 双活性金属位有效地激活和吸附关键反应分子 (CO2,H2,PO).
  • 在CO2化中Co1-P1/VBN表现出色,而在温和条件下Rh1-P1/VBN在CO2循环添加中表现高.

结论:

  • 设计的M1-P1/VBN催化剂具有卓越的二功能催化活性,可利用二氧化碳.
  • 在金属类型,小分子的结合强度和吸附自由能量之间观察到强烈的相关性.
  • 这项研究为开发高效的二氧化碳转化技术提供了先进的理论见解.