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相关概念视频

Catalysis02:50

Catalysis

30.0K
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.
30.0K
Reduction of Alkenes: Asymmetric Catalytic Hydrogenation02:17

Reduction of Alkenes: Asymmetric Catalytic Hydrogenation

3.8K
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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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

30.5K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
30.5K
Radical Reactivity: Concentration Effects01:20

Radical Reactivity: Concentration Effects

1.8K
In a radical reaction, the concentration of starting materials governs the selectivity of a radical. For example, the reaction between an alkyl halide and an alkene, in the presence of tin hydride and AIBN, begins with the generation of a tin radical. The generated radical then abstracts halogen from the alkyl halide, producing an alkyl radical. This alkyl radical can either react with tin hydride, yielding an alkane, or add to an alkene, generating a nitrile-stabilized radical, eventually...
1.8K
Radical Reactivity: Overview01:11

Radical Reactivity: Overview

2.6K
Radicals, the highly reactive species, gain stability by undergoing three different reactions. The first reaction involves a radical-radical coupling, in which a radical combines with another radical, forming a spin‐paired molecule. The second reaction is between a radical and a spin‐paired molecule, generating a new radical and a new spin‐paired molecule. The third reaction is radical decomposition in a unimolecular reaction, forming a new radical and a spin‐paired...
2.6K
Factors Influencing the Rate of Chemical Reactions01:22

Factors Influencing the Rate of Chemical Reactions

7.8K
A variety of factors influence the rate of chemical reactions. For a chemical reaction to happen, atoms must collide with enough energy to overcome the repulsion between their electrons. This energy is called activation energy. Factors influencing the rate of reaction either lower the activation energy or increase the likelihood of a successful collision.
Concentration and Pressure:
The more particles present within a given space, the more likely those particles are to bump into one another....
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  1. 首页
  2. 在催化剂设计中将d波段模型从理论转化为实践
  1. 首页
  2. 在催化剂设计中将d波段模型从理论转化为实践

相关实验视频

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K

在催化剂设计中将d波段模型从理论转化为实践

Wenyao Chen1, Gang Qian1, Haifeng Wang2

  • 1State Key Laboratory of Chemical Engineering and Low-carbon Technology, East China University of Science and Technology, Shanghai 200237, China.

Journal of the American Chemical Society
|December 15, 2025

在PubMed 上查看摘要

概括
此摘要是机器生成的。

通过了解金属d带结构, 催化剂的设计得到了进步. 新的方法和灵活的模型有助于为现实应用调整催化性能.

更多相关视频

Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture
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Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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相关实验视频

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.3K
Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture
09:53

Predicting Catalyst Extrudate Breakage Based on the Modulus of Rupture

Published on: May 13, 2018

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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科学领域:

  • 材料科学
  • 催化剂
  • 物理化学

背景情况:

  • 基于描述器的催化剂设计对于工业过程至关重要.
  • 金属d带模型是理解吸附金属相互作用的关键概念.
  • 由于实际的催化系统,d波段理论的实际应用是复杂的.

研究的目的:

  • 提供对金属d频段结构调制和解释的新见解.
  • 突出新兴的工具和现实世界的催化剂,用于实际的催化剂设计.
  • 在一个灵活的频段框架内对立的解释.

主要方法:

  • 重新审视经典的d带模型并阐明应变和连接物效应.
  • 使用机器学习来实现触媒调节的自下而上的策略.
  • 讨论d波段中心和填充特征的实验技术.

主要成果:

  • 应变和连接物效应调节d频段中心,调整催化性能.
  • 新兴的实验技术允许对d波段属性的独立表征.
  • 一个灵活频段框架解释了可变的d频段填充,解决了相互矛盾的解释.

结论:

  • 对于合理的催化剂设计来说,对d频段调制的高级理解是关键.
  • 在现实的条件下,需要采用多描述器方法来有效引导催化剂.
  • 澄清最近的进展和挑战将推动未来基于描述器的催化剂设计.