在电极中计数电子
Samuel M Weaver1, Jack D Sundberg1, Connor C Slamowitz1
1Department of Chemistry, The University of North Carolina, Chapel Hill, North Carolina 27514, United States.
Journal of the American Chemical Society
|November 17, 2023
概括
一个新的BadELF算法准确地量化了电极中的电子电荷,克服了传统方法的局限性. 这一进步为电子的特性和识别提供了关键的见解.
科学领域:
- 材料化学
- 计算材料科学
- 固态物理
背景情况:
- 精确的电荷整合对于理解材料特性至关重要,
- 传统的方法,如巴德方法,由于它们独特的波函数特性,往往无法量化电极中的局部电子的电荷.
- 这种限制阻碍了电极的研究和应用.
研究的目的:
- 开发一种可靠的电荷集成算法.
- 为具有独特电子结构的材料解决现有电荷分离方法的局限性.
- 为了准确量化电极中的电子电荷和属性.
主要方法:
- 开发了BadELF算法,该算法基于电子定位函数 (ELF) 来分离电荷.
- 使用ELF的Bader细分来识别电子和ELF的Voronoi细分来识别原子.
- 应用了BadELF方法来量化离子化合物和电极中的原子半径和氧化状态.
主要成果:
- 与传统方法不同,BadELF方法提供了化学上有意义的电荷量化.
- 对于离子化合物,BadELF产生与香农晶体半径一致的原子半径和与Bader方法相比的氧化状态.
- 该算法成功识别了电极电子,并提供了对其电荷分布的见解.
结论:
- BadELF算法提供了精确的电荷集成策略.
- 这种方法克服了电极独特电子结构所带来的挑战.
- 通过BadELF,可以更深入地了解电极的特性,并有助于识别它们.
相关概念视频
Electrolysis
26.5K
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...
26.5K
Electron Behavior
8.1K
Electrons are negatively charged subatomic particles attracted to and orbit around the positively-charged nucleus of an atom. They reside in spaces associated with energy levels called shells and are further organized into subshells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus have less energy,...
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus have less energy,...
8.1K
Electrochemistry: Overview
2.0K
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,...
2.0K
Ladder Diagrams: Redox Equilibria
460
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+...
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+...
460
Electromotive Force
26.4K
Electricity is generated by either electrons or ions flowing through a solution or a conducting medium. This flow of electrons or specifically electrical charge is defined as an electric current. When electrons move through a wire, they generate an electric current. It can be recalled that in a redox reaction, electrons are lost and gained. In the spontaneous redox reaction of zinc with copper, when zinc is immersed in a copper ion solution, a transfer of electrons from one...
26.4K
Exceptions to the Octet Rule
28.3K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
28.3K


