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相关概念视频

Oxidation Numbers03:14

Oxidation Numbers

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In redox reactions, the transfer of electrons occurs between reacting species. Electron transfer is described by a hypothetical number called the oxidation number (or oxidation state). It represents the effective charge of an atom or element, which is assigned using a set of rules.
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Redox Reactions01:24

Redox Reactions

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Oxidation-reduction or redox reactions involve the transfer of electrons from one molecule or atom to another. When an atom gains an electron, another atom must lose an electron, meaning oxidation and reduction must occur together. Since the redox occurs in pairs, the atom that gets oxidized is also called the reducing agent or reductant, and the atom that is reduced is also called the oxidizing agent or oxidant. A straightforward way to remember the definitions of oxidation and reduction is...
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Redox Reactions01:27

Redox Reactions

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Redox reactions are vital biochemical processes that underpin energy metabolism in cells. These reactions involve the transfer of electrons between molecules, occurring in tandem as oxidation and reduction. Oxidation refers to the loss of electrons, while reduction denotes their gain. This coupling ensures the seamless flow of electrons through metabolic pathways. For example, in bacterial metabolism, glucose undergoes oxidation to carbon dioxide, while oxygen is simultaneously reduced to...
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Properties of Transition Metals02:58

Properties of Transition Metals

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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.
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Ladder Diagrams: Redox Equilibria01:30

Ladder Diagrams: Redox Equilibria

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Ladder diagrams are useful tools for understanding redox equilibrium reactions, especially the effects of concentration changes on the electrochemical potential of the reaction. The vertical axis in the redox ladder diagrams represents the electrochemical potential, E. The area of predominance is demarcated using the Nernst equation.
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
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Balancing Redox Equations02:58

Balancing Redox Equations

61.6K
Electrochemistry is the science involved in the interconversion of electrical and chemical reactions. Such reactions are called reduction-oxidation, or redox reactions. These important reactions are defined by changes in oxidation states for one or more reactant elements and include a subset of reactions involving the transfer of electrons between reactant species. Electrochemistry as a field has evolved to yield sufficient insights on the fundamental principles of redox chemistry and multiple...
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Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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固体中的氧化状态来自数据驱动的范式.

Yue Yin1, Hai Xiao1

  • 1Department of Chemistry, Tsinghua University Beijing 100084 China haixiao@tsinghua.edu.cn.

Chemical science
|October 1, 2025
PubMed
概括
此摘要是机器生成的。

我们介绍了一种数据驱动的方法来计算固体中的氧化状态 (OS),从而能够准确地预测晶体结构. 这种方法为理解化学直觉的计算提供了一种新的方法.

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科学领域:

  • 计算化学计算化学
  • 材料科学 材料科学 材料科学
  • 数据科学数据科学数据科学

背景情况:

  • 氧化状态 (OS) 是一个基本的化学概念.
  • 从物理定律准确计算操作系统是一项挑战.
  • 现有的方法通常依赖于化学直觉而不是计算.

研究的目的:

  • 开发一个数据驱动的范式,用于计算晶体结构中的氧化状态.
  • 将这个范式作为清华固体中氧化状态 (TOSS) 计算工具来实现.
  • 探索用于操作系统预测的机器学习模型.

主要方法:

  • 使用贝叶斯最大后期 (MAP) 概率.
  • 在大型晶体结构数据集上开发了具有循环结构的TOSS.
  • 使用TOSS衍生OS数据训练了一个图形卷积网络 (GCN) 模型.

主要成果:

  • 在超过一百万个晶体结构上,TOSS取得了卓越的成功率.
  • GCN模型提供了一个替代的,准确的OS预测方法.
  • 与精心策划的ICSD数据集进行比较,显示了高准确度 (TOSS为96.09%,GCN为97.24%).

结论:

  • 数据驱动的TOSS范式成功计算了氧化状态作为新出现的属性.
  • 无论是TOSS还是GCN模型,都为OS确定提供了准确可靠的方法.
  • 这项工作展示了数据驱动方法对复杂化学问题的潜力.