一个富含的二维共价有机框架,多个碳基作为硫电池的高效固材料
1Department of Chemistry, Visva-Bharati University, Santiniketan-731235, India. pranab.sarkar@visva-bharati.ac.in.
Physical chemistry chemical physics : PCCP
|November 6, 2023
概括
一种新的共价有机框架 (TQBQCOF) 显示出对高性能硫 (Li-S) 电池的前景. 这种材料增强了导电性,抑制了聚硫化物穿,并催化了关键反应,以便有效地充电和放电.
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:
- 硫 (Li-S) 电池具有高能量密度,但面临着低导电性和聚硫化物穿等挑战.
- -S电池的实际应用受到循环过程中转换效率差的限制.
研究的目的:
- 以计算方式研究一种新的二维共价有机框架 (TQBQCOF) 作为先进Li-S电池的硫宿主材料.
- 评估TQBQCOF的电子特性,聚硫化吸附和催化活性.
主要方法:
- 基于密度函数理论 (DFT) 的计算被用来建模TQBQCOF材料.
- 计算评估了聚硫化物 (LiPSs) 的电子结构,吸附能量和反应障碍.
主要成果:
- TQBQCOF具有1.16 eV的半导体带间隙,在LiPS吸附时变为金属,增强导电性.
- 适度的吸附能量有效地抑制了聚硫化物穿效应.
- 低吉布斯自由能量障碍 (SRR为0.22 eV,Li2S分解为0.04 eV) 表明了高的催化活性.
结论:
- TQBQCOF是高性能Li-S电池的一个有前途的硫宿主材料.
- 该材料的特性促进了高效的电荷转移和快速反应动力学,解决了关键的限制.
相关概念视频
Ionic Crystal Structures
14.4K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.4K
Ionic Bonding and Electron Transfer
41.6K
Ions are atoms or molecules bearing an electrical charge. A cation (a positive ion) forms when a neutral atom loses one or more electrons from its valence shell, and an anion (a negative ion) forms when a neutral atom gains one or more electrons in its valence shell. Compounds composed of ions are called ionic compounds (or salts), and their constituent ions are held together by ionic bonds: electrostatic forces of attraction between oppositely charged cations and anions.
41.6K
Covalent Bonding and Lewis Structures
49.4K
Compared to ionic bonds, which results from the transfer of electrons between metallic and nonmetallic atoms, covalent bonds result from the mutual attraction of atoms for a “shared” pair of electrons.
49.4K
Network Covalent Solids
13.5K
Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
To break or to melt a covalent network solid, covalent bonds must be broken. Because covalent bonds are relatively strong, covalent network solids are typically...
13.5K
Formal Charges
32.6K
In some cases, there are seemingly more than one valid Lewis structures for molecules and polyatomic ions. The concept of formal charges can be used to help predict the most appropriate Lewis structure when more than one reasonable structure exists.
32.6K
Structure and Nomenclature of Thiols and Sulfides
4.8K
Thiols and sulfides are sulfur analogs of alcohols and ethers, respectively, where the sulfur atom takes the place of the oxygen atom. Thus, thiols are generally represented as RSH, where R is an alkyl substituent and —SH is the functional group. On the other hand, in sulfides, the central sulfur atom is bonded to two hydrocarbon groups on either side. Depending upon the type of group, sulfides can be either symmetrical or asymmetrical. Both thiols and sulfides display a bent geometry,...
4.8K


