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相关概念视频

Hydrogen Bonds01:04

Hydrogen Bonds

8.0K
A hydrogen bond is formed when a weakly positive hydrogen atom already bonded to one electronegative atom (for example, the oxygen in the water molecule) is attracted to another electronegative atom from another polar molecule, such as water (H2O), hydrogen fluoride (HF), or ammonia (NH3). The huge electronegativity difference between the H atom (2.1) and the atom to which it is bonded (4.0 for an F atom, 3.5 for an O atom, or 3.0 for an N atom), combined with the very small size of an H atom...
8.0K
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
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

26.2K
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...
26.2K
Metal-Ligand Bonds02:51

Metal-Ligand Bonds

20.6K
The hemoglobin in the blood, the chlorophyll in green plants, vitamin B-12, and the catalyst used in the manufacture of polyethylene all contain coordination compounds. Ions of the metals, especially the transition metals, are likely to form complexes.
In these complexes, transition metals form coordinate covalent bonds, a kind of Lewis acid-base interaction in which both of the electrons in the bond are contributed by a donor (Lewis base) to an electron acceptor (Lewis acid). The Lewis acid in...
20.6K
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
Properties of Transition Metals02:58

Properties of Transition Metals

25.1K
Transition metals are defined as those elements that have partially filled d orbitals. As shown in Figure 1, the d-block elements in groups 3–12 are transition elements. The f-block elements, also called inner transition metals (the lanthanides and actinides), also meet this criterion because the d orbital is partially occupied before the f orbitals.
25.1K

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相关实验视频

Updated: Jun 5, 2025

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

26.5K

原子与过渡金属表面的相互作用:一个高通量计算研究

Miquel Allés1, Ling Meng1, Ismael Beltrán1

  • 1Departament de Ciència de Materials i Química Física and Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, Barcelona 08028, Spain.

The journal of physical chemistry. C, Nanomaterials and interfaces
|December 5, 2024
PubMed
概括

这项研究揭示了过渡金属表面有利于解离或H2吸附. 计算模型显示相互作用的趋势,有助于关键工业反应的催化剂设计.

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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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Hydrogen Charging of Aluminum using Friction in Water
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Hydrogen Charging of Aluminum using Friction in Water

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相关实验视频

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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
14:11

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

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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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Hydrogen Charging of Aluminum using Friction in Water
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科学领域:

  • 表面科学是一门学科.
  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 催化剂是一种催化剂.

背景情况:

  • 原子在过渡金属 (TM) 催化反应中至关重要,如哈伯-博什过程.
  • 了解原子水平上的金属相互作用对于催化剂改进至关重要.
  • 基于现实模型的第一原则计算是实现这种原子知识的关键.

研究的目的:

  • 为了评估与各种过渡金属的低覆盖,稳定的表面的相互作用.
  • 研究不同TM表面结构上的吸附和解离行为.
  • 识别用于预测相互作用强度和趋势的描述符.

主要方法:

  • 使用密度函数理论 (DFT) 的计算.
  • 研究了27种BCC,FCC和HCP过渡金属的81个稳定表面的低覆盖相互作用.
  • 分析了吸附能量,高度,并将它们与电子描述符相关联,如d频段中心.

主要成果:

  • TM表面被分为两组:那些有利于H2解离和那些有利于没有解离的H2吸附 (通常是d10配置的晚期TM).
  • 在离散表面上,在约0.5或1.0 Å的高度发现了原子.
  • d频段中心与H吸附能量的强有力的线性相关性,特别是对于FCC和HCP表面 (MAE为0.15 eV).
  • 基于吉布斯自由吸附能量的理论火山图表表明FCCTM是最佳的,尽管Pt的峰值性能被分散力所转移.
  • 计算火山图与实验催化活性数据有质的相关性,但不具有数量.

结论:

  • 该研究提供了对金属相互作用的全面原子学理解,涉及广泛的过渡金属.
  • 确定了相互作用的关键趋势和描述符 (d带中心),对于催化剂的计算选有用.
  • 虽然通过计算获得的火山图提供了定性见解,但对催化性能的定量预测需要进一步改进.