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相关概念视频

Catalysis02:50

Catalysis

26.7K
The presence of a catalyst affects the rate of a chemical reaction. A catalyst is a substance that can increase the reaction rate without being consumed during the process. A basic comprehension of a catalysts’ role during chemical reactions can be understood from the concept of reaction mechanisms and energy diagrams.
26.7K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.2K
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...
3.2K
Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

11.8K
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...
11.8K
Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

4.3K
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...
4.3K

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相关实验视频

Updated: Jun 6, 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

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使用量子计算机建模异质催化:一个学术和行业的角度.

Seenivasan Hariharan1,2, Sachin Kinge3, Lucas Visscher4

  • 1Institute for Theoretical Physics, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.

Journal of chemical information and modeling
|November 29, 2024
PubMed
概括

量子计算为模拟异质催化提供了一个范式转变,克服了设计可持续工业催化剂的密度函数理论 (DFT) 等传统方法的局限性.

关键词:
密度函数理论密度函数理论嵌入技术 嵌入技术不同质的催化模型模型.磁催化剂是一种磁性催化剂.量子计算算法中的量子计算算法.量子中心计算是以量子为中心的.与旋转相关的现象强烈的关联效应.不确定性量化不确定性量化变量量子算法中的变量量子算法.

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科学领域:

  • 计算化学的计算化学
  • 材料科学 材料科学 材料科学
  • 化学工程是化学工程的重要组成部分.

背景情况:

  • 不同质的催化对于可持续的燃料,化学和制药生产至关重要.
  • 目前的方法难以建模复杂的催化剂-反应物相互作用,阻碍了最佳的催化剂发现.
  • 密度函数理论 (DFT) 是一个主要的工具,但有局限性.

研究的目的:

  • 审查量子计算算法在异质催化模型中的应用.
  • 突出量子计算在解决DFT局限性的潜力,特别是对于新兴材料.
  • 探索用于大规模建模的混合量子经典方法.

主要方法:

  • 复习量子计算算法及其与催化学的相关性.
  • 讨论新出现的材料 (合金,单原子,磁催化剂).
  • 探索结合量子和经典方法的嵌入策略.

主要成果:

  • 量子计算有可能克服DFT在强相关性和旋转效应方面的局限性.
  • 新兴材料需要超越传统DFT的先进建模技术.
  • 混合量子-经典方法为复杂系统提供了可行的途径.

结论:

  • 量子计算承诺在理解催化界面方面进行范式转变.
  • 量子算法的集成将推动计算化学和催化剂设计.
  • 越来越多的学术和工业投资预示着催化剂研究的变革性未来.