First-principles materials simulation and design for alkali and alkaline metal ion batteries accelerated by machine learning
Literature Information
Publication Date
2021-09-10
DOI
10.1039/D1CP02963K
Impact Factor
3.676
Authors
Lujie Jin, Yujin Ji, Hongshuai Wang, Lifeng Ding
View Original
Abstract
The challenge of regeneration of batteries requires a performance improvement in the alkali/alkaline metal ion battery (AMIB) materials, whereas the traditional research paradigm fully based on experiments and theoretical simulations needs massive research and development investment. During the last decade, machine learning (ML) has made breakthroughs in many complex disciplines, which testifies to their high processing speed and ability to capture relationships. Inspired by these achievements, ML has also been introduced to bring a new paradigm for shortening the development of AMIB materials. In this Perspective, the focus will be on how this new ML technology solves the key problems of redox potentials, ionic conductivity and stability parameters in first-principles materials’ simulation and design for AMIBs. It is found that ML not only accelerates the property prediction, but also gives physicochemical insights into AMIB materials’ design. In addition, the final part of this paper summarizes current achievements and looks forward to the progress of a novel paradigm in direct/inverse design with the increasing number of databases, skills, and ML technologies for AMIBs.
Recommended Journals
Russian Chemical Bulletin
Acta Materialia
Russian Journal of General Chemistry
Crystallography Reports
Organic Process Research & Development
Russian Journal of Bioorganic Chemistry
Nature Medicine
Chemical Communications
Current Opinion in Solid State & Materials Science
Chemistry Education Research and Practice
Related Literature
Adsorption of diferrocenylacetylene on Au(111) studied by scanning tunneling microscopy
Rebecca C. Quardokus, Natalie A. Wasio, Ryan P. Forrest, Craig S. Lent, Steven A. Corcelli, John A. Christie, Kenneth W. Henderson, S. Alex Kandel
2013-03-19
Paper
DOI: 10.1039/C3CP50225B
Effective bulk and surface temperatures of the catalyst bed of FT-IR cells used for in situ and operando studies
Haoguang Li, Mickael Rivallan, Frederic Thibault-Starzyk, Arnaud Travert
2013-03-22
Paper
DOI: 10.1039/C3CP50442E
Analysis of visible-light-active Sn(ii)–TiO2 photocatalysts
Venkata Bharat Ram Boppana, Feng Jiao, Dave Newby, Jr., Jude Laverock, Kevin E. Smith, Jean Claude Jumas, Greg Hutchings, Raul F. Lobo
2013-03-13
Communication
DOI: 10.1039/C3CP44635B
Computing vibrational spectra from ab initio molecular dynamics
Martin Thomas, Martin Brehm, Reinhold Fligg, Peter Vöhringer, Barbara Kirchner
2013-01-23
Paper
DOI: 10.1039/C3CP44302G
Low-lying excited-states of 5-benzyluracil
Marco Micciarelli, Carlo Altucci, Bartolomeo Della Ventura, Raffaele Velotta, Valer Toşa, Adán B. Gónzalez Pérez, Martin Pérez Rodríguez, Ángel R. de Lera, Attila Bende
2013-03-19
Paper
DOI: 10.1039/C3CP50343G
Synthesis of low-cost, rubbery amphiphilic comb-like copolymers and their use in the templated synthesis of mesoporous TiO2 films for solid-state dye-sensitized solar cells
Dong Jun Kim, Sang Jin Kim, Dong Kyu Roh, Jong Hak Kim
2013-03-25
Paper
DOI: 10.1039/C3CP44308F
Comparing molecular photofragmentation dynamics in the gas and liquid phases
Stephanie J. Harris, Daniel Murdock, Yuyuan Zhang, Thomas A. A. Oliver, Michael P. Grubb, Andrew J. Orr-Ewing, Gregory M. Greetham, Ian P. Clark, Michael Towrie, Stephen E. Bradforth, Michael N. R. Ashfold
2013-03-19
Perspective
DOI: 10.1039/C3CP50756D
Raman microspectroscopy and vibrational sum frequency generation spectroscopy as probes of the bulk and surface compositions of size-resolved sea spray aerosol particles
Andrew P. Ault, Defeng Zhao, Carlena J. Ebben, Michael J. Tauber, Franz M. Geiger, Vicki H. Grassian
2013-02-19
Paper
DOI: 10.1039/C3CP43899F
Significant performance improvement in dye-sensitized solar cells employing cobalt(iii/ii) tris-bipyridyl redox mediators by co-grafting alkyl phosphonic acids with a ruthenium sensitizer
Yeru Liu, James Robert Jennings, Xingzhu Wang, Qing Wang
2013-03-08
Communication
DOI: 10.1039/C3CP50998B
Low temperature synthesis of wurtzite zinc sulfide (ZnS) thin films by chemical spray pyrolysis
Xin Zeng, Stevin S. Pramana, Sudip K. Batabyal, Xiaodong Chen, K. B. Jinesh
2013-01-17
Communication
DOI: 10.1039/C3CP43470B
You might also like
Compound Q&A
Is 4-Benzyl-2,2-dimethylmorpholine (CAS: 84761-04-6) safe?
4-Benzyl-2,2-dimethylmorpholine is generally considered safe when handled under ...
84761-04-64-Benzyl-2,2-dimethy...
Compound Q&A
What is (5,6-Dimethoxy-3-pyridinyl)boronic acid (CAS: 1346526-61-1)?
(5,6-Dimethoxy-3-pyridinyl)boronic acid is a chemical compound with the molecula...
1346526-61-1(5,6-Dimethoxy-3-pyr...
Compound Q&A
How is 1,1,3,3-Tetramethyl-1,3-bis(2-methyl-2-propanyl)disiloxane (CAS: 67875-55-2) typically synthesized?
1,1,3,3-Tetramethyl-1,3-bis(2-methyl-2-propanyl)disiloxane is synthesized throug...
67875-55-21,1,3,3-Tetramethyl-...
Compound Q&A
What are the main uses of (2R,4S)-1-Boc-4-methylpyrrolidine-2-carboxylic acid (CAS: 1018818-04-6)?
(2R,4S)-1-Boc-4-methylpyrrolidine-2-carboxylic acid is primarily used as a build...
1018818-04-6(2R,4S)-1-Boc-4-meth...
Compound Q&A
What precautions should be taken when handling 2,3-Dichloroacrylonitrile (CAS: 22410-58-8)?
When handling 2,3-Dichloroacrylonitrile, it is crucial to wear appropriate perso...
22410-58-82,3-Dichloroacryloni...
Compound Q&A
How should (S)-1-(o-Tolyl)ethanamine hydrochloride (CAS: 1332832-16-2) be stored?
(S)-1-(o-Tolyl)ethanamine hydrochloride should be stored in a cool, dry place to...
1332832-16-2(S)-1-(o-Tolyl)ethan...
Compound Q&A
What are the physical and chemical properties of Benzyl [1-(hydroxyamino)-1-imino-2-methyl-2-propanyl]carbamate (CAS: 518047-98-8)?
Benzyl [1-(hydroxyamino)-1-imino-2-methyl-2-propanyl]carbamate (CAS: 518047-98-8...
518047-98-8Benzyl [1-(hydroxyam...
Compound Q&A
What industries use 2-Methyloxazole-5-carbaldehyde (CAS: 885273-42-7)?
2-Methyloxazole-5-carbaldehyde is used in the pharmaceutical industry for the sy...
885273-42-72-Methyloxazole-5-ca...
Compound Q&A
What is the market or research trend for 2-Methyl-2-propanyl 4-[(1S)-1-hydroxyethyl]-1-piperidinecarboxylate (CAS: 389889-82-1)?
The market for 2-Methyl-2-propanyl 4-[(1S)-1-hydroxyethyl]-1-piperidinecarboxyla...
389889-82-12-Methyl-2-propanyl ...
Compound Q&A
Is 1-Butyl-3-methylpyridinium bromide (CAS: 26576-85-2) safe?
1-Butyl-3-methylpyridinium bromide is generally considered safe for laboratory u...
26576-85-21-Butyl-3-methylpyri...
Source Journal
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
![[3-Formyl-5-(trifluoromethoxy)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/145/1451393-39-7-aebb.webp "[3-Formyl-5-(trifluoromethoxy)phenyl]boronic acid structure")
[3-Formyl-5-(trifluoromethoxy)phenyl]boronic acid
CAS Number:
1451393-39-7
Molecular Formula:
C8H6BF3O4
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.