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Electrolysis03:00

Electrolysis

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In a galvanic cell, the electrical work is done by a redox system on its surroundings as electrons produced by the spontaneous redox reactions are transferred through an external circuit. Alternatively, an external circuit does work on a redox system by imposing a voltage sufficient to drive an otherwise nonspontaneous reaction in a process known as electrolysis. For instance, recharging a battery involves the use of an external power source to drive the spontaneous (discharge) cell reaction in...
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Controlled-Potential Coulometry: Electrolytic Methods01:17

Controlled-Potential Coulometry: Electrolytic Methods

168
Controlled-potential coulometry, also known as potentiostatic coulometry, employs a three-electrode system in which the working electrode's potential is precisely regulated using a potentiostat. Platinum working electrodes are utilized for positive potentials, while mercury pool electrodes are favored for extremely negative potentials. The platinum counter electrode is separated from the analyte using a membrane or salt bridge to avoid interference in the analysis.
The chosen potential...
168
Thermal and Photochemical Electrocyclic Reactions: Overview01:26

Thermal and Photochemical Electrocyclic Reactions: Overview

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Electrocyclic reactions are reversible reactions. They involve an intramolecular cyclization or ring-opening of a conjugated polyene. Shown below are two examples of electrocyclic reactions. In the first reaction, the formation of the cyclic product is favored. In contrast, in the second reaction, ring-opening is favored due to the high ring strain associated with cyclobutene formation.
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Interfacial Electrochemical Methods: Overview01:06

Interfacial Electrochemical Methods: Overview

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Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...
247
Balancing Redox Equations02:58

Balancing Redox Equations

52.2K
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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Electrochemistry: Overview01:04

Electrochemistry: Overview

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Electrochemistry is the branch of chemistry that studies the relationship between electrical quantities and chemical reactions, particularly oxidation and reduction. Oxidation is the loss of electrons from a substance, whereas reduction refers to the gain of electrons. A substance with a strong electron affinity is called an oxidizing agent (oxidant), and a reducing agent (reductant) is a species that donates electrons. Oxidation and reduction processes are pivotal to electrochemical reactions,...
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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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计算化学用于水分裂电催化剂.

Licheng Miao1, Wenqi Jia1, Xuejie Cao1

  • 1Key Laboratory of Advanced Energy Materials Chemistry (Ministry of Education), Collaborative Innovation Center of Chemical Science and Engineering (Tianjin), College of Chemistry, Nankai University, Tianjin 300071, China. jiaolf@nankai.edu.cn.

Chemical Society reviews
|February 12, 2024
PubMed
概括

计算化学有助于开发高效的电催化剂,通过水分解生产高纯度的. 本综述探讨了推进电催化水电解的理论研究,方法和挑战.

科学领域:

  • 材料科学 材料科学 材料科学
  • 电化学 电化学 电化学
  • 计算化学的计算化学

背景情况:

  • 使用可再生电力的电催化水分裂是纯生产的关键.
  • 实际使用受到活跃,负担得起和耐用的电催化剂的需求所阻碍.

研究的目的:

  • 审查关于电催化水分裂的理论研究.
  • 讨论电催化剂设计的计算方法和模型的进步.

主要方法:

  • 关于水分的理论研究的文献综述.
  • 对电催化剂预测的计算化学方法的分析.
  • 对催化性能的基准描述符的概述.

主要成果:

  • 计算化学为电催化剂设计提供了对电子行为的基本见解.
  • 已建立的描述符有助于评估水分裂的内在催化活性.
  • 当前的计算模型使新型电催化剂的性能预测成为可能.

结论:

  • 理论研究对于推动电催化剂开发至关重要.
  • 需要进一步的研究来解决计算电催化学的剩余挑战.

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  • 优化电催化剂对于水分技术的广泛采用至关重要.