Identifying a Li-rich superionic conductor from charge–discharge structural evolution study: Li2MnO3

Literature Information

Publication Date 2021-02-04
DOI 10.1039/D0CP05874B
Impact Factor 3.676
Authors

Xiaofeng Zhang, Feng Zheng, Shunqing Wu, Zizhong Zhu


View Original

Abstract

Li2MnO3 is a critical member of the Li-rich Mn-based layered material. To understand the process of electrochemical reaction in the monoclinic Li2MnO3, the structural evolution is investigated through the first-principles calculations based on density functional theory. During the delithiation process, a phase transformation together with a new trigonal phase at x = 0.5 (LixMnO3) has been reported, which belongs to the space group P1m. Lithium ions are embedded in Li0.5MnO3 until the trigonal Li2MnO3 phase is formed with the P1m symmetry preserved. Phonon and molecular dynamics simulations verify that this trigonal Li2MnO3 is dynamically and thermodynamicaly stable. Furthermore, our calculated results reveal that it has high conductivity of 0.36 S cm−1 in the ab plane, which proves that this trigonal Li2MnO3 is a promising lithium superionic conductor.

Related Literature

Hysteresis and the role of nucleation and growth in the hydrogenation of Mg nanolayers

Lennard Mooij, Bernard Dam

2013-01-08 Paper

DOI: 10.1039/C3CP44441D

Is ballistic transportation or quantum confinement responsible for changes in the electrical properties of thin polymer films?

Jean-Pierre Veder, Kunal Patel, Junqiao Lee, Muhammad Tanzirul Alam, Andrew Nelson, Roland De Marco

2012-11-26 Communication

DOI: 10.1039/C2CP43333H

Molecular direction dependence of single-molecule conductance of a helical peptide in molecular junction

Hirotaka Uji, Tomoyuki Morita, Shunsaku Kimura

2012-11-30 Communication

DOI: 10.1039/C2CP43499G

An algorithm to analyze PELDOR data of rigid spin label pairs

Andriy Marko, Thomas F. Prisner

2012-11-07 Paper

DOI: 10.1039/C2CP42942J

The effect of Al-doping on ZnO nanoparticles applied as catalyst support

Giulio Lolli, Nelli Muratova, Igor Kasatkin, Oksana Storcheva, Klaus Köhler, Martin Muhler, Robert Schlögl

2012-06-13 Paper

DOI: 10.1039/C2CP41680H

Combustion resistance of the 129Xe hyperpolarized nuclear spin state

Karl F. Stupic, Joseph S. Six, Michael D. Olsen, Galina E. Pavlovskaya, Thomas Meersmann

2012-11-06 Communication

DOI: 10.1039/C2CP43382F

Steady-state macroscale voltammetry in a supercritical carbon dioxide medium

Kathryn E. Toghill, Patrick Voyame, Dmitry Momotenko, Astrid J. Olaya, Hubert H. Girault

2012-10-25 Paper

DOI: 10.1039/C2CP42856C

The structural and bonding evolution in cysteine–gold cluster complexes

Feng Zhou, Huchen Zhou, Haibin Su

2012-11-28 Paper

DOI: 10.1039/C2CP42830J

Electrochemistry of nickel nanoparticles is controlled by surface oxide layers

Yi-Ge Zhou, Neil V. Rees, Richard G. Compton

2012-11-16 Communication

DOI: 10.1039/C2CP43618C

Increasing organic solar cell efficiency with polymer interlayers

Felix Deschler, Daniel Riedel, Bernhard Ecker

2012-11-07 Paper

DOI: 10.1039/C2CP43876C

You might also like

Compound Q&A

Is 6-(3-Fluorophenyl)picolinic acid (CAS: 887982-40-3) safe?

6-(3-Fluorophenyl)picolinic acid is generally considered safe for laboratory use...

887982-40-36-(3-Fluorophenyl)pi...
Compound Q&A

What industries use (3R)-3-Pyrrolidinol (CAS: 2799-21-5)?

(3R)-3-Pyrrolidinol is used in the pharmaceutical industry as a precursor for dr...

2799-21-5(3R)-3-Pyrrolidinol
Compound Q&A

What precautions should be taken when handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-8)?

When handling (4R,5R)-4,5-Diethoxycarbonyl-2,2-dimethyldioxolane (CAS: 59779-75-...

59779-75-8(4R,5R)-4,5-Diethoxy...
Compound Q&A

How is 1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone (CAS: 90734-71-7) typically synthesized?

1-(6-Chloroimidazo[1,2-b]pyridazin-3-yl)ethanone is often synthesized via a mult...

90734-71-71-(6-Chloroimidazo[1...
Compound Q&A

What is the market or research trend for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1)?

The market for N-Ethyl-3,4-dimethylbenzylamine (CAS: 39180-83-1) remains steady,...

39180-83-1N-Ethyl-3,4-dimethyl...
Compound Q&A

What is Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate (CAS: 1019008-21-9)?

Tert-butyl 3-(pyrrolidin-1-yl)azetidine-1-carboxylate is a chemical compound wit...

1019008-21-9Tert-butyl 3-(pyrrol...
Compound Q&A

What regulatory guidelines apply to 1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1)?

1-Bromo-3-chloro-2,4-dimethoxybenzene (CAS: 1228956-93-1) falls under the classi...

1228956-93-11-Bromo-3-chloro-2,4...
Compound Q&A

Is 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07-4) safe?

The safety of 8-Bromo-2-methyl-3,4-dihydroisoquinolin-1(2H)-one (CAS: 1368622-07...

1368622-07-48-Bromo-2-methyl-3,4...
Compound Q&A

Is Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate (CAS: 22785-43-9) safe?

Benzyl [(3S)-2,6-dioxo-3-piperidinyl]carbamate is generally safe when handled wi...

22785-43-9Benzyl [(3S)-2,6-dio...
Compound Q&A

How should 1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine (CAS: 928657-21-0) be stored?

1-{[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonyl}pyrrolidine s...

928657-21-01-{[4-(4,4,5,5-Tetra...

Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

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.

Recommended Compounds

Recommended Suppliers

Disclaimer
This page provides academic journal information for reference and research purposes only. We are not affiliated with any journal publishers and do not handle publication submissions. For publication-related inquiries, please contact the respective journal publishers directly.
If you notice any inaccuracies in the information displayed, please contact us at support@chemtradehub.com. We will promptly review and address your concerns.