Dual-Metal Electrolytes for Hybrid-Ion Batteries: Synergism or Antagonism?

density functional calculations dual-ion electrolyte molecular modeling rechargeable batteries solvation/desolvation

Journal

Chemphyschem : a European journal of chemical physics and physical chemistry

ISSN: 1439-7641

Titre abrégé: Chemphyschem

Pays: Germany

ID NLM: 100954211

Informations de publication

Date de publication:
04 Jun 2021

Historique:

revised: 19 03 2021

received: 21 01 2021

pubmed: 8 4 2021

medline: 8 4 2021

entrez: 7 4 2021

Statut: ppublish

Résumé

The construction of hybrid metal-ion batteries faces a plethora of challenges. A critical one is to unveil the solvation/desolvation processes at the molecular level in electrolytes that ensure efficient transfer of several types of charge carriers. This study reports first results on simulations of mixed-ion electrolytes. All combinations of homo- and hetero-binuclear complexes of Li

Identifiants

DOI: 10.1002/cphc.202100066 PMID: 33826193

pubmed: 33826193

doi: 10.1002/cphc.202100066

doi:

Types de publication

Journal Article

Langues

eng

Sous-ensembles de citation

Pagination

1110-1123

Subventions

Organisme : Bulgarian National Science Fund

ID : DN09/13/16.12.2016

Organisme : Sofia University

ID : 80-10-155/2019

Organisme : National Research Program E+

ID : DMC 577/17.08.2018

Organisme : National Research Program E+

ID : D01-214/28.11.2018

Informations de copyright

Références

M. Walter, M. Kovalenko, K. Kravchyk, New J. Chem. 2020, 44, 1677-1683.

J.-Y. Hwang, S.-T. Myung, Y.-K. Sun, Chem. Soc. Rev. 2017, 46, 3529-3614.

J. Muldoon, C. Bucur, T. Gregory, Chem. Rev. 2014, 114, 11683-11720.

H.-R. Yao, Y. You, Y.-X. Yin, L.-J. Wan, Y.-G. Guo, Phys. Chem. Chem. Phys. 2016, 18, 9326-9333.

R. Stoyanova, V. Koleva, A. Stoyanova, Chem. Record 2019, 19, 474-501.

S. Yagi, T. Ichitsubo, Y. Shirai, S. Yanai, T. Doi, K. Murase, E. Matsubara, J. Mater. Chem. A 2014, 2, 1144-1149.

K. Kravchyk, M. Walter, M. Kovalenko, Commun. Chem. 2019, 2, 84.

N. Rajput, T. Seguin, B. Wood, X. Qu, K. Persson, Top. Curr. Chem. (Z) 2018, 376, 19.

J. Smiatek, A. Heuer, M. Winter, Batteries 2018, 4, 62.

A. Urban, D. Seo, G. Ceder, NPJ Comput. Mater. 2016, 2, 16002.

A. Van der Ven, Z. Deng, S. Banerjee, S. Ping Ong, Chem. Rev. 2020, 120, 6977-7019.

D. Seo, S. Reininger, M. Kutcher, K. Redmond, W. Euler, B. Lucht, J. Phys. Chem. C 2015, 119, 14038-14046.

M. Bhatt, M. Cho, K. Cho, Appl. Surf. Sci. 2010, 257, 1463-1468.

W. Ding, X. Lei, C. Ouyang, Int. J. Quantum Chem. 2016, 116, 97-102.

J. Soetens, C. Millot, B. Maigret, J. Phys. Chem. A 1998, 102, 1055.

N. Kumar, J. Seminario, J. Phys. Chem. C 2016, 120, 16322-16332.

P. Ganesh, D. Jiang, P. Kent, J. Phys. Chem. B 2011, 115, 3085-3090.

Y. Wang, S. Nakamura, M. Ue, P. Balbuena, J. Am. Chem. Soc. 2001, 123, 11708-11718.

M. Okoshi, Y. Yamada, S. Komaba, A. Yamada, H. Nakai, J. Electrochem. Soc. 2017, 164, A54.

E. Flores, G. Åvall, S. Jeschke, P. Johansson, Electrochim. Acta 2017, 233, 134.

G. Åvall, J. Mindemark, D. Brandell, P. Johansson, Adv. Energy Materials 2018, 8, 1703036.

N. Rajput, X. Qu, N. Sa, A. Burrell, K. Persson, J. Am. Chem. Soc. 2015, 137, 3411-3420.

S. Lapidus, N. Rajput, X. Qu, K. Chapman, K. Persson, P. Chupas, Phys. Chem. Chem. Phys. 2014, 16, 21941-21945.

E. Jónsson, P. Johansson, Phys. Chem. Chem. Phys. 2012, 14, 10774.

T. Kimura, K. Fujii, Y. Sato, M. Morita, N. Yoshimoto, J. Phys. Chem. C 2015, 119, 18911-18917.

T. Pham, K. Kweon, A. Samanta, V. Lordi, J. Pask, J. Phys. Chem. C 2017, 121, 21913-21920.

D. Samuel, C. Steinhauser, J. Smith, A. Kaufman, M. Radin, J. Naruse, H. Hiramatsu, D. Siegel, ACS Appl. Mater. Interfaces 2017, 9, 43755-43766.

M. Okoshi, Y. Yamada, A. Yamada, H. Nakai, J. Electrochem. Soc. 2013, 160, A2160-A2165.

V. Nikitina, S. Fedotov, S. Vassiliev, A. Samarin, N. Khasanova, E. Antipov, J. Electrochem. Soc. 2017, 164, A6373-A6380.

T. Jow, S. Delp, J. Allen, J. Jones, M. Smart, J. Electrochem. Soc. 2018, 165, A361.

Z. Ma, D. MacFarlane, M. Kar, Batteries&Supercaps 2019, 2, 115-127.

Y. Cheng, H. Chang, H. Dong, D. Choi, V. Sprenkle, J. Liu, Y. Yao, G. Li, J. Mater. Res. 2016, 31, 3125-3141.

H. Dong, Y. Li, Y. Liang, G. Li, C.-J. Sun, Y. Ren, Y. Lu, Y. Yao, Chem. Commun. 2016, 52, 8263-8266.

M. Kalapsazova, H. Rasheev, E. Zhecheva, A. Tadjer, R. Stoyanova, J. Phys. Chem. C 2019, 123, 11508-11521.

O. Borodin, M. Olguin, P. Ganesh, P. Kent, J. Allen, W. Henderson, Phys. Chem. Chem. Phys. 2016, 18, 164-175.

M. Shakourian-Fard, G. Kamath, K. Smith, H. Xiong, S. Sankaranarayanan, J. Phys. Chem. C 2015, 119, 22747-22759.

J. Song, E. Sahadeo, M. Noked, S. Lee, J. Phys. Chem. Lett. 2016, 7, 1736-1749.

S.-B. Son, T. Gao, S. Harvey, K. Steirer, A. Stokes, A. Norman, C. Wang, A. von Wald Cresce, K. Xu, C. Ban, Nat. Chem. 2018, 10, 532-539.

A. von Wald Cresce, M. Gobet, O. Borodin, J. Peng, S. Russell, E. Wikner, A. Fu, L. Hu, H.-S. Lee, Z. Zhang, X.-Q. Yang, S. Greenbaum, K. Amine, K. Xu, J. Phys. Chem. C 2015, 119, 27255-27264.

Y. Zhao, D. Truhlar, Theor. Chem. Acc. 2008, 120, 215-241.

A. Becke, J. Chem. Phys. 1993, 98, 5648-5652.

C. Lee, W. Yang, R. Parr, Phys. Rev. B 1988, 37, 785-789.

A. Marenich, C. Cramer, D. Truhlar, J. Phys. Chem. B 2009, 113, 6378-6396.

Engineering ToolBox, Relative Permittivity - the Dielectric Constant, can be found under https://www.engineeringtoolbox.com/relative-permittivity-d_1660.html, 2010.

Gaussian 09 (Revision D.01), M. Frisch, G. Trucks, H. Schlegel, G. Scuseria, M. Robb, J. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian, Inc., Wallingford, CT, USA, 2013.

R. Dennington, T. Keith, J. Millam, GaussView, Version 6.0, Semichem Inc., Shawnee Mission (USA), 2016.

Origin(Pro), Version 8.6. OriginLab Corporation, Northampton, MA, USA.

S. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553-566.

F. Weinhold, J. Foster, J. Am. Chem. Soc. 1980, 102, 7211-7218.

E. Glendening, A. Reed, J. Carpenter, F. Weinhold, NBO Version 3.1.

O. Borodin, G. Smith, J. Phys. Chem. B 2009, 113, 1763-1776.

I. Skarmoutsos, V. Ponnuchamy, V. Vetere, S. Mossa, J. Phys. Chem. C 2015, 119, 4502-4515.

N. Yoshimoto, M. Matsumoto, M. Egashia, M. Morita, J. Power Sources 2010, 195, 2096-2098.

W. Cui, Y. Lansac, H. Lee, S.-T. Hong, Y. Jang, Phys. Chem. Chem. Phys. 2016, 18, 23607-23612.

P. Ganesh, D. Jiang, P. Kent, J. Phys. Chem. B 2011, 115, 3085-3090.

M. Shakourian-Fard, G. Kamath, S. Sankaranarayanan, ChemPhysChem 2016, 17, 2916-2930.

M. Shakourian-Fard, A. Fattahi, Z. Jamshidi, J. Phys. Org. Chem. 2012, 25, 153-161.

T. Abe, F. Sagane, M. Ohtsuka, Y. Iriyama, Z. Ogumi, J. Electrochem. Soc. 2005, 152, A2151-A2154.

Zh. Li, X. Mu, Zh. Zhao-Karger, T. Diemant, R. J. Behm, C. Kübel, M. Fichtner, Nat. Commun. 2018, 9, 5115.

M. Walter, K. Kravchyk, M. Ibanez, M. Kovalenko, Chem. Mater. 2015, 27, 7452-7458.

H. Yang, G. Zhuang, P. Ross, J. Power Sources 2006, 161, 573-579.

D. Aurbach, A. Zaban, Y. Ein-Eli, I. Weissman, O. Chusid, B. Markovsky, M. Levi, E. Levi, A. Schechter, E. Granot, J. Power Sources 1997, 68, 91-98.

T. Kawamura, S. Okada, J. Yamaki, J. Power Sources 2006, 156, 547-554.

M. He, R. Guo, G. Hobold, H. Gao, B. Gallant, PNAS 2020, 117, 73-79.

X. Yua, A. Manthiram, Energy Environ. Sci. 2018, 11, 527-543.