Hybrid density functional theory modeling of Ca, Zn, and Al ion batteries using the Chevrel phase Mo6S8 cathode
Literature Information
Taylor R. Juran, Manuel Smeu
Hybrid density functional theory (DFT) is used to study the Chevrel phase Mo6X8 (X = S, Se, Te) as a promising cathode material intercalated with various metal ions (M = Li, Na, Be, Mg, Ca, Sr, Ba, Zn, Al). Electronic properties and voltages are calculated for each case. Ca ions are predicted to produce a voltage output ranging from 1.8–2.1 V, comparable to the voltage calculated for Li ions while providing two electrons per transferred ion. The highest voltage is determined to result when the chalcogen X in Mo6X8 is S, over Se or Te. Additionally, a comparison of the local-density approximation (LDA), the Perdew–Burke–Ernzerhof (PBE), the Hubbard U corrected GGA-PBE (PBE+U), the meta-GGA modified Becke–Johnson (mBJ), and the hybrid Heyd–Scuseria–Ernzerhof (HSE) functionals are made. The electronic structure determined with HSE is taken as the most reliable, and PBE and LDA can provide reasonable approximations. The PBE+U approach yields an erroneous band gap and should be avoided. The voltages calculated with HSE are in excellent agreement with available experimental data.
Related Literature
Temperature-induced molecular transport through polymer multilayers coated with PNIPAM microgels
S. T. Aleed, T. Paulraj, Yu. A. Vladimirov, C. Duschl, R. von Klitzing, D. Volodkin
DOI: 10.1039/C5CP01213A
Volume shrinkage and rheological studies of epoxidised and unepoxidised poly(styrene-block-butadiene-block-styrene) triblock copolymer modified epoxy resin–diamino diphenyl methane nanostructured blend systems
Debora Puglia, Josè M. Kenny, Jyotishkumar Parameswaranpillai, Poornima Vijayan P, Jűrgen Pionteck
DOI: 10.1039/C5CP00612K
Giant conductivity enhancement of ferrite insulators induced by atomic hydrogen
Qing-Yun Xiang, Yu Wang, Shi-Yu Li, Lan-Hua Wang, Li-Bin Mo, Wen-Qing Yao, Li Zhang
DOI: 10.1039/C5CP00878F
NANOGOLD decorated by pHLIP peptide: comparative force field study
DOI: 10.1039/C5CP01136A
Tuning the magnetic properties of Co-ferrite nanoparticles through the 1,2-hexadecanediol concentration in the reaction mixture
Carlos Moya, María del Puerto Morales, Xavier Batlle, Amílcar Labarta
DOI: 10.1039/C5CP01052G
Multiwalled carbon nanotube coated polyester fabric as textile based flexible counter electrode for dye sensitized solar cell
Alvira Ayoub Arbab, Kyung Chul Sun, Iftikhar Ali Sahito, Muhammad Bilal Qadir, Sung Hoon Jeong
DOI: 10.1039/C5CP00818B
To π or not to π – how does methanol dock onto anisole?
Matthias Heger, Jonas Altnöder, Anja Poblotzki, Martin A. Suhm
DOI: 10.1039/C5CP01545F
Modelling bio-electrosynthesis in a reverse microbial fuel cell to produce acetate from CO2 and H2O
M. Kazemi, D. Biria, H. Rismani-Yazdi
DOI: 10.1039/C5CP00904A
You might also like
How should waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3) be handled?
Waste containing N-Methoxy-N-methyl-1,3-thiazole-5-carboxamide (CAS: 898825-89-3...
How should N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine (CAS: 1318338-47-4) be stored?
N-(4-Biphenylyl)dibenzo[b,d]furan-4-amine should be stored in a tightly sealed c...
What is the market or research trend for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1)?
The market for 3-Acetamido-5-amino-2,4,6-triiodobenzoic acid (CAS: 1713-07-1) is...
How should Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) be stored?
Benzyl 2-O-acetyl-3,4,6-tri-O-benzyl-beta-D-galactopyranoside (CAS: 61820-03-9) ...
What regulatory guidelines apply to 2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3)?
2-Ethylpiperazine dihydrochloride (CAS: 438050-52-3) is regulated under the Glob...
What regulatory guidelines apply to 1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 119462-56-5)?
1,1'-[1,3-Phenylenebis(methylene)]bis(3-methyl-1H-pyrrole-2,5-dione) (CAS: 11946...
Are there alternatives to 5-Fluoro-2-(1-pyrrolidinyl)pyridine (CAS: 1287217-79-1) in synthesis?
Several alternatives can be used in the synthesis of 5-Fluoro-2-(1-pyrrolidinyl)...
What precautions should be taken when handling 1-((2R,3R,4R,5R)-5-((bis(4-methoxyphenyl)(phenyl)methoxy)methyl)-4-hydroxy-3-methoxytetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione (CAS: 153631-19-7)?
Proper personal protective equipment (PPE) must be worn when handling this compo...
What precautions should be taken when handling 6-Bromoimidazo[1,2-a]pyridin-8-amine (CAS: 676371-00-9)?
When handling 6-Bromoimidazo[1,2-a]pyridin-8-amine, it is important to wear appr...
Are there alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochloride (CAS: 1049740-22-8) in synthesis?
Alternatives to (2S,4R)-4-(4-Nitrobenzyl)pyrrolidine-2-carboxylic acid hydrochlo...
Source Journal
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.














