Exploring the possibilities of two-dimensional transition metal carbides as anode materials for sodium batteries
文献信息
Eunjeong Yang, Hyunjun Ji, Jaehoon Kim, Yousung Jung
Recently a group of two-dimensional materials called MXenes have been discovered and they have demonstrated their potential in Li rechargeable batteries. Herein, the Na storage and ion migration properties of M2C-type MXenes (M = Ti, V, Cr, Mn, Fe, Co, Ni, Nb, Mo) were investigated using density functional theory (DFT) calculations, and were compared to the Li case. Based on the average voltage and migration barrier of surface ions, we suggest that M = Ti, V, Cr, Mn, and Mo are suitable for sodium ion battery (SIB) anodes. These screened M2C materials can provide a theoretical capacity of 190ā288 mA h gā1 by accommodating two alkali ions per formula unit. They also exhibit an activation barrier of 0.1ā0.2 eV for ionic motion, suggesting that the M2C materials are promising for high-power applications. The underlying aspects of the voltage differences between M2C materials are also discussed using electrostatic considerations.
相关文献
The origin of the large bending enhancement of the reaction of C2H2+ with methane: the effects of bending momentum, ruling out the precursor mechanism, and steps toward “Polanyi rules” for polyatomic reactions
Jianbo Liu, Scott L. Anderson
DOI: 10.1039/B908328F
A molecular dynamics simulation study of LiFePO4/electrolyte interfaces: structure and Li+ transport in carbonate and ionic liquid electrolytes
Grant D. Smith, Oleg Borodin, Salvy P. Russo, Robert J. Rees, Anthony F. Hollenkamp
DOI: 10.1039/B912820D
A theoretical analysis of the reaction between CN radicals and NH3
Dahbia Talbi, Ian W. M. Smith
DOI: 10.1039/B908416A
Surface and interstitial Ti diffusion at the rutile TiO2(110) surface
P. A. Mulheran, M. Nolan, C. S. Browne, M. Basham, E. Sanville, R. A. Bennett
DOI: 10.1039/C002698K
Chiral recognition of 2-(3-benzoylphenyl)propionic acid (ketoprofen) by serum albumin: an investigation with microcalorimetry, circular dichroism and molecular modelling
Sandra Monti, Stefano Ottani, Francesco Manoli, Ilse Manet, Francesco Scagnolari, Barbara Zambelli, Giancarlo Marconi
DOI: 10.1039/B906021A
Franck–Condon simulation of the photoelectron spectrum of AsF2 and the photodetachment spectrum of AsF2− using ab initio calculations: Ionization energy and electron affinity of AsF2
Daniel K. W. Mok, Foo-tim Chau, John M. Dyke
DOI: 10.1039/C003688A
Chiral oxorhenium(v) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study
Frederic De Montigny, Radovan Bast, Andre Severo Pereira Gomes, Guillaume Pilet, Nicolas Vanthuyne, Christian Roussel, Laure Guy, Peter Schwerdtfeger, Trond Saue, Jeanne Crassous
DOI: 10.1039/B925050F
Anion clusters of naphthalene and solvents: structure, ion core, and intermolecular interactions
Sang Hak Lee, Jeong Hyun Kim, Inho Chu, Jae Kyu Song
DOI: 10.1039/B903626A
Calculation of the surface tension of cyclic and aromatic hydrocarbons from Monte Carlo simulations using an anisotropic united atom model (AUA)
A. Ghoufi, V. Lachet
DOI: 10.1039/B823295D
NMR and DFT study on media effects on proton transfer in hydrogen bonding: concept of molecular probe with an application to ionic and super-polar liquids
Vytautas Balevicius, Zofia Gdaniec, Kestutis Aidas
DOI: 10.1039/B819666D
您可能还喜欢
4-[[6-(3-苯基苯基)-7H-嘌呤-2-基]氨基]苯磺酰胺(CAS号:2079895-42-2)适用哪些法规指南?
该化合物需遵循REACH法规以确保其安全使用和管理。同时,根据其潜在的生物降解性和毒性,也需要符合GHS分类中的相应要求。此外,若用于医药或食品相关领域,则还需...
反式-度骨化醇(CAS号:74007-20-8)的物理化学性质是什么?
反式-度骨化醇是一种脂溶性维生素D3的衍生物,呈无色或白色结晶性粉末,不溶于水,溶于乙醇、丙酮、氯仿等有机溶剂。其分子式为C28H44O,分子量为404.65。...
莲花掌苷(CAS号:59282-56-3)的市场或研究趋势如何?
莲花掌苷作为一种天然产物,近年来在抗炎、抗癌等生物活性研究方面显示出一定的潜力,因此市场需求逐渐增长。市场动态方面,随着天然产物开发的深入,预计该化合物的研究会...
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯(CAS号:1150271-64-9)应用于哪些行业?
2-溴-6-(吡咯烷-1-基)吡啶-4-硼酸频那醇酯在医药领域有着广泛的应用,它可以用作药物合成中的中间体。此外,它还可以用于有机合成,特别是在构建复杂杂环化合...
什么是methyl 2-(4-bromophenyl)-3-methylbutanoate(CAS号:1061284-70-5)?
methyl 2-(4-溴苯基)-3-甲基丁酸甲酯是一种化学物质,分子式为C12H13BrO2。它是一种有机化合物,具有一定的挥发性和易燃性。
CJC1-295(CAS号:863288-34-0)的物理化学性质是什么?
CJC1-295是一种具有复杂肽链结构的化合物,其分子量约为1875 Da。该化合物在水中具有一定的溶解性,但在有机溶剂中的溶解性不佳。它是一种反应活性化合物,...
三正丁基锍碘(CAS号:18146-62-8)的市场或研究趋势如何?
三正丁基锍碘作为一种重要的有机硫化合物,主要用于有机合成中作为亲电试剂。近年来,由于其在合成中的广泛应用,市场对其需求持续增长。此外,随着绿色化学的发展,对其替...
雌二醇-[13C3]同位素内标(CAS号:1261254-48-1)通常如何合成?
雌二醇-[13C3]同位素内标通常通过在雌二醇分子中引入[13C3]同位素来合成。常见的方法是通过化学标记反应,如与[13C3]标记的甲基溴化物进行亲核取代反应...
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺(CAS号:2611225-93-3)的物理化学性质是什么?
N1-(2-吡啶甲基)-N2-(2-甲基-1-萘基)草酰胺为固体化合物,具有良好的结晶形态,分子量为340.34 g/mol。该化合物在水中的溶解度较低,但在有...
如何处理含有十五碳烯酸甲酯(顺-10)(C15:1)标准品(CAS号:90176-52-6)的废料?
含有十五碳烯酸甲酯(顺-10)(C15:1)标准品的废料应首先进行适当收集和储存,避免与其他化学品混合。然后,可采用焚烧或交由专业废物处理公司进行处理。处理过程...
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.














