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相关概念视频

Catalysis02:50

Catalysis

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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.
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Reduction of Alkenes: Catalytic Hydrogenation02:13

Reduction of Alkenes: Catalytic Hydrogenation

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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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Radical Reactivity: Steric Effects01:10

Radical Reactivity: Steric Effects

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The presence of electron-donating, electron-withdrawing, or conjugating groups adjacent to a radical center, imparts electronic stabilization to the radicals. Examples of such electronically-stabilized radicals are triphenylmethyl, tetramethylpiperidine‐N‐oxide, and 2,2‐diphenyl‐1‐picrylhydrazyl. These radicals are remarkably stable and are known as persistent radicals. Some of the persistent radicals can even be isolated and purified.
Along with electronic...
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Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation01:28

Reduction of Benzene to Cyclohexane: Catalytic Hydrogenation

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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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Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation02:24

Reduction of Alkynes to cis-Alkenes: Catalytic Hydrogenation

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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.
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Resonance and Hybrid Structures02:16

Resonance and Hybrid Structures

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According to the theory of resonance, if two or more Lewis structures with the same arrangement of atoms can be written for a molecule, ion, or radical, the actual distribution of electrons is an average of that shown by the various Lewis structures.
Resonance Structures and Resonance Hybrids
The Lewis structure of a nitrite anion (NO2−) may actually be drawn in two different ways, distinguished by the locations of the N–O and N=O bonds.
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相关实验视频

Updated: Jun 11, 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

Published on: April 10, 2018

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在CO2的运行条件下单原子催化剂的结构稳定性关系

Yu Cui1, Chunjin Ren1, Mingliang Wu1

  • 1Key Laboratory of Quantum Materials and Devices of Ministry of Education, School of Physics, Southeast University, Nanjing 211189, China.

Journal of the American Chemical Society
|October 10, 2024
PubMed
概括
此摘要是机器生成的。

单原子催化剂 (SAC) 具有很大的潜力,但缺乏稳定性. 这项研究揭示了N-化碳支物的初始吸附在CO2减排过程中决定了SAC稳定性,使得更好的催化剂设计成为可能.

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Synthesis of Metal Nanoparticles Supported on Carbon Nanotube with Doped Co and N Atoms and its Catalytic Applications in Hydrogen Production
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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Last Updated: Jun 11, 2025

Synthesis and Performance Characterizations of Transition Metal Single Atom Catalyst for Electrochemical CO2 Reduction
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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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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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科学领域:

  • 材料科学
  • 催化剂
  • 计算化学

背景情况:

  • 单原子催化剂 (SAC) 提供高原子效率和性能,但由于稳定性不佳而受到限制.
  • 了解催化剂结构与工作条件下的稳定性之间的关系对于优化至关重要,但仍未得到充分研究.

研究的目的:

  • 在二氧化碳减排过程中确定碳支持单原子催化剂 (MN4 SAC) 的结构稳定性关系.
  • 在运行条件下确定影响SAC稳定的关键因素.

主要方法:

  • 使用了先进的恒定电位密度函数理论 (DFT) 计算.
  • 对反应机制和降解途径进行了系统的研究.

主要成果:

  • 在协调原子上的初始吸附被确定为催化稳定性的关键.
  • 一个基于电子数和电子负性的简单描述器可以准确地预测SAC稳定性.
  • 通过修改局部几何而不会改变活跃地点来增强稳定性的策略被提出并得到实验支持.

结论:

  • 这项工作阐明了实际二氧化碳减排条件下的SAC稳定性,解决了重大知识差距.
  • 这些发现为设计可持续能源应用更强大的SAC提供了途径.