Theoretical prediction of LiScO2 nanosheets as a cathode material for Li–O2 batteries
文献信息
Zhixiao Liu, Shiguo Zhang, Wangyu Hu
Our previous study (J. Mater. Chem. A, 2018, 6, 3171-3180) theoretically predicted that a scandium oxide (ScO2) monolayer can deliver high specific capacity and energy density as the active material of a lithium-ion (Li-ion) battery, but the voltage will drop below 0.5 V when ScO2 is lithiated to LiScO2 during the discharge process. The current study predicts that the discharge product LiScO2 in the Li-ion battery mode can potentially work as the host material of Li–O2 batteries. It is found that the adsorption of O2 on the LiScO2 substrate is energetically favored. The LiScO2 substrate can also provide strong affinities to molecular LiO2 and Li2O2 species. It is interesting to find that the presence of an O2 molecule can oxidize the pre-adsorbed Li2O2 molecule and result in two LiO2 molecules. Hence, the final discharge product of the Li–O2 battery using the LiScO2 cathode is expected to be a crystalline-like LiO2 layer. The discharge voltage related to forming a LiO2 layer on the LiScO2 substrate is 3.50 V vs. Li+/Li according to the present theoretical calculation.
期刊推荐

Russian Journal of Organic Chemistry

Current Opinion in Solid State & Materials Science

Russian Journal of Bioorganic Chemistry

Drug Discovery Today

Crystallography Reports

Saudi Pharmaceutical Journal

Journal of Natural Medicines

Russian Journal of General Chemistry

Journal of Saudi Chemical Society

Current Opinion in Colloid & Interface Science
相关文献
Endohedral metal-nitride cluster ordering in metallofullerene–NiII(OEP) complexes and crystals: a theoretical study
Vasilii Dubrovin, Bernd Büchner, Alexey A. Popov, Stanislav M. Avdoshenko
DOI: 10.1039/C9CP00634F
Uptake and accommodation of water clusters by adamantane clusters in helium droplets: interplay between magic number clusters
Lorenz Kranabetter, Paul Martini, Norbert Gitzl, Martin Kuhn, Fatima Saleem, Bilal Rasul, Masoomeh Mahmoodi Darian, Elias Jabbour Al Maalouf, Ivan Sukuba, Alexander Kaiser, Marcelo Goulart, Diethard K. Böhme, Paul Scheier
DOI: 10.1039/C8CP02207K
A synergetic stabilization and strengthening strategy for two-dimensional ordered hybrid transition metal carbides
Dominik Legut, Timothy C. Germann, Shiyu Du, Joseph S. Francisco
DOI: 10.1039/C8CP06458J
Atomistic modelling of entropy driven phase transitions between different crystal modifications in polymers: the case of poly(3-alkylthiophenes)
Mosè Casalegno, Tommaso Nicolini, Antonino Famulari, Guido Raos, Riccardo Po, Stefano V. Meille
DOI: 10.1039/C8CP05820B
Interband transitions in closed-shell vacancy containing graphene quantum dots complexed with heavy metals
Rositsa Yakimova
DOI: 10.1039/C8CP03306D
Ab initio paramagnetic NMR shifts via point-dipole approximation in a large magnetic-anisotropy Co(ii) complex
Jiří Mareš, Juha Vaara
DOI: 10.1039/C8CP04123G
Nonadiabatic fragmentation of H2O+ and isotopomers. Wave packet propagation using ab initio wavefunctions
Jaime Suárez, L. Méndez, I. Rabadán
DOI: 10.1039/C8CP03725F
Deformation behavior of an amorphous zeolitic imidazolate framework – from a supersoft material to a complex organometallic alloy
Puja Adhikari, Neng Li, Paul Rulis, Wai-Yim Ching
DOI: 10.1039/C8CP05610B
您可能还喜欢
如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?
1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。
Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?
Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...
2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?
2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...
2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?
该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...
如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?
盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...
什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?
2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...
5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?
随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...
2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?
2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...
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.

![N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure](https://cnstatic.chemtradehub.com/structs/109/109032-22-6-7c88.webp)
![[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate structure [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-Diacetyloxy-15-[(2R,3S)-3-benzamido-3-phenyl-2-(2,2,2-trichloroethoxycarbonyloxy)propanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate structure](https://cnstatic.chemtradehub.com/structs/100/100431-55-8-7104.webp)

