在高压下含有丰富的Ce-N化合物
Yuan-Yuan Wang1, Shuang Liu1, Shuang-Chen Lu2
1State Key Laboratory of Superhard Materials, College of Physics, Jilin University, Changchun, 130012, P. R. China.
Physical chemistry chemical physics : PCCP
|March 11, 2024
概括
通过计算发现了四种新的高压化化合物. 这些富含的材料具有高能量密度和独特的结构性质,为新能源材料开发铺平了道路.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 固态物理 固态物理
背景情况:
- 高压合成对于发现具有独特性质的新材料至关重要.
- 富含的化合物由于其作为能量材料的潜力而引起人们的兴趣.
- 在高压条件下,化的探索较少.
研究的目的:
- 通过计算提出新的高压,富含的化 (Ce-N) 化合物.
- 研究这些新型阶段的结构,电子和粘合特性.
- 评估它们作为高能量密度材料的潜力.
主要方法:
- 使用第一原理计算来预测稳定的高压阶段.
- 分析了电子结构和粘合特性,以了解材料的稳定性.
- 进行了能量密度计算,以评估它们作为能量材料的潜力.
主要成果:
- 提出了四种新的高压化阶段 (Pmn21-CeN7,Amm2-CeN9,P1̄-CeN10和P1̄-II-CeN10).
- 确定了新的聚合物结构,包括分层和链状单元.
- 预测了高能量密度 (3.24-3.86 kJ g-1),表明了作为高能材料的潜力.
- P1̄-CeN10在 [1 0 0] 方向上表现出超级不压缩性.
结论:
- 拟议的化是高能量密度材料的有希望的候选物.
- 离子Ce-N和共价N-N键的相互作用稳定了框架.
- 计算红外和拉曼光谱为实验验证和合成提供了基础.
相关概念视频
Electron Configuration of Multielectron Atoms
41.0K
The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
41.0K
Nuclear Transmutation
17.5K
Nuclear transmutation is the conversion of one nuclide into another. It can occur by the radioactive decay of a nucleus, or the reaction of a nucleus with another particle. The first manmade nucleus was produced in Ernest Rutherford’s laboratory in 1919 by a transmutation reaction, the bombardment of one type of nuclei with other nuclei or with neutrons. Rutherford bombarded nitrogen-14 atoms with high-speed α particles from a natural radioactive isotope of radium and observed...
17.5K
Other Nuclides: 31P, 19F, 15N NMR
383
Many organic, inorganic, and biological molecules contain spin-half nuclei such as nitrogen-15, fluorine-19, and phosphorus-31. As a result, NMR studies of these nuclei have found extensive applications in chemical and biological research.
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
While fluorine-19 and phosphorous-31 have high natural abundances (100%) and positive gyromagnetic ratios, nitrogen-15 has a low natural abundance and a negative gyromagnetic ratio. However, nitrogen-15 is still preferred over nitrogen-14 (which has a...
383
Chirality at Nitrogen, Phosphorus, and Sulfur
5.7K
Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
5.7K
Insensitive Nuclei Enhanced by Polarization Transfer (INEPT)
313
Insensitive Nuclei Enhanced by Polarization Transfer (INEPT) is an advanced Nuclear Magnetic Resonance (NMR) technique specifically designed to detect and enhance the signals of low-abundance nuclei, such as carbon-13 and nitrogen-15, in small molecules. The fundamental principle behind INEPT is the transfer of polarization from a more abundant and highly polarizable nucleus, typically hydrogen-1, to the low-abundance nucleus of interest. This process effectively boosts the NMR signal of the...
313


