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相关概念视频

Lattice Centering and Coordination Number02:33

Lattice Centering and Coordination Number

9.5K
The structure of a crystalline solid, whether a metal or not, is best described by considering its simplest repeating unit, which is referred to as its unit cell. The unit cell consists of lattice points that represent the locations of atoms or ions. The entire structure then consists of this unit cell repeating in three dimensions. The three different types of unit cells present in the cubic lattice are illustrated in Figure 1.
Types of Unit Cells
Imagine taking a large number of identical...
9.5K
Analyte Adsorption and Distribution01:09

Analyte Adsorption and Distribution

606
In certain chromatographic separations, solutes transfer between the mobile phase and the stationary phase via sorption, which typically refers to the process of adsorption. For many chromatographic systems, the sorption process often depends on the polarity of the compounds—an expression of the overall dipole moment within the molecule. During the separation process, there is competition between the solute and solvent for adsorption to the stationary phase. Highly polar compounds and...
606
Metallic Solids02:37

Metallic Solids

18.2K
Metallic solids such as crystals of copper, aluminum, and iron are formed by metal atoms. The structure of metallic crystals is often described as a uniform distribution of atomic nuclei within a “sea” of delocalized electrons. The atoms within such a metallic solid are held together by a unique force known as metallic bonding that gives rise to many useful and varied bulk properties.
All metallic solids exhibit high thermal and electrical conductivity, metallic luster, and malleability....
18.2K
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
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

41.5K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
41.5K
π Molecular Orbitals of the Allyl Cation and Anion01:18

π Molecular Orbitals of the Allyl Cation and Anion

4.1K
An allyl group is a three-carbon conjugated system where the sp³-hybridized allylic carbon is bonded to a CH=CH2 group via a single bond. Allyl anions can be obtained by treating propene with a strong base that can deprotonate methyl groups. Allyl cations are formed as intermediates during substitution reactions involving allylic halides. In both cases, the hybridization of the allylic carbon changes from sp3 to sp2, giving rise to a carbon chain with three sp2-hybridized carbons, each with...
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相关实验视频

Updated: Jun 5, 2025

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
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在CeO2上的CO吸附:一个CCSDT基准研究,使用嵌入式集群模型.

Juana Vázquez Quesada1, Sarah Bernart2, Felix Studt2

  • 1Institut für Nanotechnologie, Karlsruher Institut für Technologie (KIT), Kaiserstraße 12, 76131 Karlsruhe, Germany.

The Journal of chemical physics
|December 11, 2024
PubMed
概括

我们开发了一个基准模型来预测表面的分子振动频率. 我们对二氧化上一氧化碳吸附的研究与实验数据有很好的一致性,证实了物理吸附.

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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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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and 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:

  • 计算化学计算化学
  • 表面科学是一门学科.
  • 材料科学 材料科学 材料科学

背景情况:

  • 预测表面的分子行为对于催化和材料设计至关重要.
  • 精确计算振动频率需要先进的计算方法.
  • 二氧化 (CeO2) 是催化中的重要材料,了解分子吸附是关键.

研究的目的:

  • 提出一个基准计算模型,用于预测离子表面分子的振动频率.
  • 为了研究一氧化碳 (CO) 在CeO2表面上的吸附.
  • 准确确定CO振动频率,包括无声效应.

主要方法:

  • 开发了一种嵌入式集群方法,与基于波函数的方法相结合.
  • 使用了二次Møller-Plesset扰动 (MP2) 和合集群单双与乱处理的三次激发 (CCSD(T)) 方法.
  • 计算了CO和和非和的振动频率和吸附能量.

主要成果:

  • 发现无声效应将CO振动频率转移约为25厘米-1.
  • 与CCSD结果相比,MP2计算低估了波频率.
  • 在CeO2上,CO振动频率的最佳估计值在实验值的12cm-1以内.
  • 吸附能量的计算表明,在CeO2上对CO的物理吸附特征{111}.

结论:

  • 该基准模型为表面的分子振动频率提供了准确的预测.
  • 这项研究证实了CO在CeO2的表面上的物理吸收.
  • 开发的方法可以应用于其他分子表面系统.