{"id":112,"date":"2023-12-21T23:23:13","date_gmt":"2023-12-21T23:23:13","guid":{"rendered":"https:\/\/yzaz.net\/irsec18\/?page_id=112"},"modified":"2023-12-21T23:23:21","modified_gmt":"2023-12-21T23:23:21","slug":"masataka-nagaoka","status":"publish","type":"page","link":"https:\/\/yzaz.net\/irsec18\/masataka-nagaoka\/","title":{"rendered":"Microscopic Additive Effect on SEI Film Formation in Sodium-Ion Batteries: A Computational Chemical Study based on Red Moon Methodology"},"content":{"rendered":"
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Prof. Masataka Nagaoka<\/b>
Nagoya University, Japan<\/figcaption><\/figure>\n

By Prof. Masataka Nagaoka<\/strong>, Nagoya University, Japan.<\/em><\/p>\n

Recently, we have developed a new efficient hybrid Monte Carlo (MC)\/molecular dynamics (MD) reaction method with a rare event-driving mechanism, i.e., Red Moon method [1] as a practical \u2018atomistic\u2019 molecular simulation method of large-scale chemically reaction systems (Fig. 1). So far, Red Moon method [1] has been successfully applied to several complex materials [2]. In this talk, our recent applications of Red Moon method to secondary batteries are shown from the practical viewpoint of molecular controlling of solid electrolyte interphase (SEI) film formation [3a-f].<\/p>\n

 <\/p>\n

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Fig. 1. Schematic representation of Red Moon method (a hybrid MC\/MD reaction method) [1]<\/figcaption><\/figure>\n

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Fig. 2. Additive effects on the SEI film formation. In the FEC-added system, FEC decom posed products form primary SEI film, while, in DFEC-added system, rather PC decomposed products form SEI film [3]<\/figcaption><\/figure>
\nIn investigating SEI films in lithium-ion batteries (LIB) [4a] and sodium-ion batteries (NIB) [4b], it is well-known that the SEI film formation is strongly sensitive to the small structural difference of electrolyte molecules [4a] and the additive molecules [4a-c]. In particular, fluoroethylene carbonate (FEC) additive is known to in-crease considerably the NIB performance [4b, 4c], while difluoroethylene carbonate (DFEC) is inefficient in spite of its being a similar molecule substituted by only one fluorine atom [3b, 3c]. Such fine behavior of electrolyte additives in the NIBs is not thoroughly understood microscopically, e.g., the FEC-DFEC mystery.
\nHence, in this talk, considering important theoretical findings in the DFEC reduction reactions [3c], we will discuss the SEI film formation on the anode surface in the DFEC-added PC electrolyte system and, further, will show the FEC concentration effect on SEI formation in the FEC-added PC electrolyte systems, comparing with our previous theoretical studies [3a-c]. Finally, it will be reconfirmed theoretically that the appropriate adjustment of the amount of FEC additive is essential to develop the high-performance of NIB [3e].<\/p>\n

Keywords:<\/b>
\nLIB, NIB, Additive effect, Red Moon methodology, Computational molecular technology.<\/p>\n

References:<\/b>
\n[1] (a) M. Nagaoka, Y. Suzuki, T. Okamoto and N. Takenaka, Chem. Phys. Letters 583, 80-86 (2013); (b) Y. Suzuki and M. Nagaoka, J. Chem. Phys., 146, 204102 (2017); (c) http:\/\/www.mt.jst.go.jp\/en\/researchers\/masataka_nagaoka. html.
\n[2] (a) Y. Suzuki, Y. Koyano and M. Nagaoka, J. Phys. Chem. B, 119, 6776-6785 (2015).
\n[3] (a) N. Takenaka, Y. Suzuki, H. Sakai and M. Nagaoka. J. Phys. Chem. C, 118, 10874-10882 (2014); (b) N. Takenaka, H. Sakai, Y. Suzuki, P. Uppula and M. Nagaoka. Ibid., 119, 18046-18055 (2015); (c) P. Uppula, N. Takenaka and M. Nagaoka. RSC Advances, 6, 65232-65242 (2016); (d) N. Takenaka, T. Fujie, A. Bouibes, Y. Yamada, A. Yamada, M. Nagaoka, J. Phys. Chem. C, 122, 2564-2571 (2018); (e) A. Bouibes, N. Takenaka, T. Fu-jie, K. Kubota, S. Komaba, M. Nagaoka, ACS Applied Materials & Interfaces, 10, 28525-28532 (2018); (f) T. Fujie, N.Takenaka, Y.Suzuki, M. Nagaoka, The Journal of Chemical Physics, 149, 044113 (2018).
\n[4] (a) K. Xu, Chem. Rev., 114, 11503\u221211618 (2014); (b) N. Yabuuchi, K. Kubota, M. Dahbi and S. Komaba, Chem. Rev., 114, 11636-11682 (2014); (c) M. Dahbi, T. Nakano, N. Yabuuchi, S. Fujimura, K. Chihara, K. Kubota, J.-Y. Son, Y.-T. Cui, H. Oji and S. Komaba, ChemElectroChem, 3, 1856-1867 (2016).<\/p>\n

Biography<\/h2>\n

(Will be updated soon)<\/em><\/p>\n

Prof. Masataka Nagaoka
\n1) Graduate School of Informatics, Nagoya University, Nagoya, Japan,
\n2) Core Research for Evolutional Science and Technology (CREST), JST, Kawaguchi, Japan,
\n3) Element Strategy Initiative for Catalysts & Batteries (ESICB), Kyoto University, Kyoto, Japan<\/p>\n","protected":false},"excerpt":{"rendered":"

By Prof. Masataka Nagaoka, Nagoya University, Japan. Recently, we have developed a new efficient hybrid Monte Carlo (MC)\/molecular dynamics (MD) reaction method with a rare event-driving mechanism, i.e., Red Moon method [1] as a practical \u2018atomistic\u2019 molecular simulation method of large-scale chemically reaction systems (Fig. 1). So far, Red Moon method [1] has been successfully […]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"_links":{"self":[{"href":"https:\/\/yzaz.net\/irsec18\/wp-json\/wp\/v2\/pages\/112"}],"collection":[{"href":"https:\/\/yzaz.net\/irsec18\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/yzaz.net\/irsec18\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/yzaz.net\/irsec18\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/yzaz.net\/irsec18\/wp-json\/wp\/v2\/comments?post=112"}],"version-history":[{"count":1,"href":"https:\/\/yzaz.net\/irsec18\/wp-json\/wp\/v2\/pages\/112\/revisions"}],"predecessor-version":[{"id":113,"href":"https:\/\/yzaz.net\/irsec18\/wp-json\/wp\/v2\/pages\/112\/revisions\/113"}],"wp:attachment":[{"href":"https:\/\/yzaz.net\/irsec18\/wp-json\/wp\/v2\/media?parent=112"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}