Adsorption and diffusion of Li with S on pristine and defected graphene
文献信息
Zhicong Liang, Xiaofeng Fan
Li–S batteries are the promising high energy density alternative to current rechargeable battery technologies, particularly since it has been shown that the use of graphene, nanotubes and other nanostructured carbons in the cathode can improve the cyclability. We explore the microscopic interactions between LinS and graphene and diffusion of Li ions through pristine and defected graphene in the presence of S using first-principles methods. The introduction of Li weakens the interaction of atomic S with graphene, increasing the height of adsorbed S and leading to the formation of LinS clusters. These LinS clusters are adsorbed accompanied by charge transfer to the graphene. We find that double vacancies in the graphene are sufficient to allow Li ions to pass through the graphene plane. This is impeded in the presence of S due to the binding of Li to LinS clusters, but still can happen for larger clusters. The electronic properties confirm the excellent conductivity of pristine and defected graphene cathodes in contact with LinS clusters.
相关文献
Is it possible for short peptide composed of positively- and negatively-charged “hydrophilic” amino acid residue-clusters to form metastable “hydrophobic” packing?
Hiroshi Nishigami, Ryu-ichiro Terada, Hiori Kino, Kazuhiko Yamasaki, Masaru Tateno
DOI: 10.1039/C9CP00103D
Direct observation of an intramolecular charge transfer state in epigenetic nucleobase N6-methyladenine
Zhongneng Zhou, Xueli Wang
DOI: 10.1039/C9CP00325H
A deconvolution protocol of the mechanical relaxation spectrum to identify and quantify individual polymer feature contributions to self-healing
Vincenzo Montano, Stephen J. Picken, Sybrand van der Zwaag, Santiago J. Garcia
DOI: 10.1039/C9CP00417C
Absorption shifts of diastereotopically ligated chlorophyll dimers of photosystem I
Carl-Mikael Suomivuori, Heike Fliegl, Evgeni B. Starikov, T. Silviu Balaban, Ville R. I. Kaila
DOI: 10.1039/C9CP00616H
Structural and magnetic studies of KOsO4, a 5d1 quantum magnet oxide
Sean Injac, Alexander K. L. Yuen, Fabio Orlandi, Brendan J. Kennedy
DOI: 10.1039/C9CP00448C
Mechanical properties of molybdenum diselenide revealed by molecular dynamics simulation and support vector machine
Xinyu Wang, Yang Hong, Man Wang, Gongming Xin, Yanan Yue, Jingchao Zhang
DOI: 10.1039/C8CP07881E
Imaging inelastic scattering of CO with argon: polarization dependent differential cross sections
Zhong-Fa Sun, Chandan K. Bishwakarma, Lei Song, Ad van der Avoird, Marc C. van Hemert, Arthur G. Suits, George C. McBane, David H. Parker
DOI: 10.1039/C9CP00876D
Spin trapping and flipping in FeCO through relativistic electron dynamics
Inga S. Ulusoy, Angela K. Wilson
DOI: 10.1039/C8CP06583G
Delayed vibrational modulation of the solvated GFP chromophore into a conical intersection
Miles A. Taylor, Cheng Chen
DOI: 10.1039/C9CP01077G
您可能还喜欢
什么是2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide(CAS号:1588441-02-4)?
2-Bromo-1-(pyrimidin-2-yl)ethanone hydrobromide是一种有机化合物,分子式为C6H5Br2N2O2。它是一种溴代化合...
在合成中是否有1-正-丁基-3-甲基咪唑鎓三氟甲烷磺酸盐(CAS号:174899-66-2)的替代品?
在合成中,可以考虑使用1-正-丁基-3-甲基咪唑鎓溴酸盐或1-正-丁基-3-甲基咪唑鎓氯酸盐作为替代品。这些化合物在性能上与1-正-丁基-3-甲基咪唑鎓三氟甲烷...
2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid(CAS号:651005-90-2)的市场或研究趋势如何?
目前,2-methyl-5-thiophen-2-ylfuran-3-carboxylic acid的研究主要集中在药物化学和新型材料领域。随着生物医药和有机合...
格列吡嗪杂质H(CAS号:13554-93-3)的主要用途是什么?
格列吡嗪杂质H主要作为药物中间体或副产物存在,并无特定的工业应用。在药物生产中,它可能需要被处理掉以保证最终药物的质量。
如何储存(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈(CAS号:317817-41-7)?
(9ci)-4-甲氧基-1H-苯并咪唑-2-乙腈应储存在阴凉、干燥、通风良好的地方,避免阳光直射。使用密封的玻璃或塑料容器储存,并确保容器的密封性良好,以防止挥...
4,5,9,10-四氢苯芘(CAS号:781-17-9)应用于哪些行业?
4,5,9,10-四氢苯芘在医药行业用于作为某些药物的中间体,在聚合物行业用作添加剂提升材料的热稳定性,在传感器领域作为传感器的敏感材料,在半导体行业中用作掺杂...
处理叶酸-D4(CAS号:171777-72-3)时应注意哪些实验室安全事项?
处理叶酸-D4时应佩戴个人防护装备(PPE),如手套和实验服。操作应在通风橱内进行,以避免吸入蒸汽或粉尘。如果不慎泄露,应立即用大量清水冲洗,并通知安全人员。参...
如何处理含有6-溴-2-(三氟乙酰基)-1,2,3,4-四氢异喹啉(CAS号:252331-63-8)的废料?
含有该化合物的废料应收集到专用的容器中,并进行密封以防止挥发和泄漏。在处理前,需进行危险性评估,以确定是否需要进行化学处理。最终处置需遵循当地的危险废物管理规定...
4,5-二氟-2-甲氧基苯甲醛(CAS号:145742-34-3)的主要用途是什么?
4,5-二氟-2-甲氧基苯甲醛主要用作有机合成中的中间体,特别是在制药和农药领域。它可以作为合成其他有机化合物的原料。
5-溴-6-三氟甲基吲哚(CAS号:1198475-24-9)安全吗?
5-溴-6-三氟甲基吲哚作为一种化学试剂,具有一定的毒性,需要在通风橱中操作,并采取适当的安全措施以避免吸入、皮肤接触和眼睛刺激。应避免与皮肤和眼睛直接接触,并...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.












![Imidazo[1,5-a]pyrazine structure Imidazo[1,5-a]pyrazine structure](https://cnstatic.chemtradehub.com/structs/274/274-49-7-d749.webp)
![[2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure [2-(Benzyloxy)-3-bromo-5-methylphenyl]boronic acid structure](https://cnstatic.chemtradehub.com/structs/870/870777-20-1-24ac.webp)
