Li-ion transport at the interface between a graphite anode and Li2CO3 solid electrolyte interphase: ab initio molecular dynamics study

Literature Information

Publication Date 2020-03-11
DOI 10.1039/C9CP06608J
Impact Factor 3.676
Authors

Takeshi Baba, Yoshiumi Kawamura


View Original

Abstract

Understanding and the control of Li-ion (Li+) transport across the interface between the anode and solid electrolyte interphase (SEI) film or electrolyte is a key issue in battery electrochemistry and interface science. In this study, we investigated the structural, electronic and free energy properties of Li+ migration between a Li-intercalated graphite anode LiCx and Li2CO3 SEI film, by using ab initio molecular dynamics and free energy calculations. We compared three types of graphite edges: H-, OH- and mixed (H, OH, COOH)-terminations, and three cases of transferred Li-ions: Li+ constructing the SEI, excess Li+ and excess Li0 (excess Li+ + e− in anode). After validation of our calculations with Li2CO3 and LiCx bulk systems, we sampled the interfacial structures under thermodynamic equilibrium and demonstrated that the OH- and mixed-terminations had larger binding energies. The calculated free energy profiles of Li+ intercalation from the Li2CO3 SEI to LiC24 showed barriers larger than 1.2 eV irrespective of the terminations and Li+ cases. We also clarified that the charges of Li ions did not change much upon the intercalation. Based on these results and the calculated Li chemical potential, we constructed the probable free energy profile of Li+ between the anode and cathode under charging and discharging. This profile model suggest a possible electric field approximation for the charging stage, and the resultant free energy profiles with such fields gave a ca. 0.5 eV barrier under charging, which was consistent with the experimental values. The present picture will give a crucial insight into Li-ion transport at the battery interfaces.

Related Literature

Promotion of organic reactions by interfacial hydrogen bonds on hydroxyl group rich nano-solids

Fang Niu, Chang-Chang Liu, Zhi-Min Cui, Jin Zhai, Lei Jiang, Wei-Guo Song

2008-04-11 Communication

DOI: 10.1039/B801361F

Perpendicular mesoporous Pt thin films: electrodeposition from titania nanopillars and their electrochemical properties

Satoshi Tominaka, Chia-Wen Wu, Toshiyuki Momma, Kazuyuki Kuroda, Tetsuya Osaka

2008-04-21 Communication

DOI: 10.1039/B803225D

Structurally-defined potassium-mediated regioselective zincation of amino- and alkoxy-substituted pyridines

Ben Conway, David V. Graham, Eva Hevia, Alan R. Kennedy, Jan Klett, Robert E. Mulvey

2008-05-16 Communication

DOI: 10.1039/B805606D

A new heteroleptic ruthenium sensitizer enhances the absorptivity of mesoporous titania film for a high efficiency dye-sensitized solar cell

Feifei Gao, Yuan Wang, Jing Zhang, Dong Shi, Mingkui Wang, Robin Humphry-Baker, Peng Wang, Shaik M. Zakeeruddin, Michael Grätzel

2008-04-04 Communication

DOI: 10.1039/B802909A

Back cover

Front/Back Matter

DOI: 10.1039/B808982P

Polymer-supported cationic templates for molecular recognition of anionic hosts in water

Pol Besenius, Peter A. G. Cormack, R. Frederick Ludlow, Sijbren Otto, David C. Sherrington

2008-04-29 Communication

DOI: 10.1039/B802982B

Stabilisation of a heptamethine cyanine dye by rotaxane encapsulation

C. M. Simon Yau, Susan A. Odom, John E. Warren, Eric J. F. Klotz, Michael J. Frampton, Charlotte C. Williams, Veaceslav Coropceanu, Marina K. Kuimova, David Phillips, Stephen Barlow, Jean-Luc Brédas, Seth R. Marder, Val Millar, Harry L. Anderson

2008-04-22 Communication

DOI: 10.1039/B802728E

p1,n1 Salts: self-assembled supramolecular structures sequestering racemates. Diastereomeric separation and enantiomeric enrichment of trans-chrysanthemic acid

Goffredo Rosini, Claudia Ayoub, Valerio Borzatta, Andrea Mazzanti, Emanuela Marotta, Paolo Righi

2006-08-21 Communication

DOI: 10.1039/B608405B

Three-dimensionally ordered macroporous carbons having walls composed of hollow mesosized spheres

Sang-Wook Woo, Keiji Sasajima, Takashi Takei

2006-09-18 Communication

DOI: 10.1039/B607196A

You might also like

Compound Q&A

What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?

4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...

333338-18-44-Nitrophenyl phosph...
Compound Q&A

What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?

2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...

1060816-01-42-(Trifluoromethyl)-...
Compound Q&A

How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?

2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...

137045-30-82-Fluoro-4-biphenylc...
Compound Q&A

What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?

Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...

61549-70-0Prednisolone-21-Carb...
Compound Q&A

How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?

4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...

3614-72-04-(Hydrazinomethyl)-...
Compound Q&A

What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?

4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...

92534-70-84-Amino-1-methyl-1H-...
Compound Q&A

What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?

Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...

77012-31-8Dehydropachymic acid
Compound Q&A

What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?

The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...

898561-66-56-[(2,2-Dimethylprop...
Compound Q&A

How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?

1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...

57709-62-31,10-Phenanthroline-...
Compound Q&A

How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?

5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...

113952-21-95-Carbamoyl-11-oxo-1...

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.