Microscopic Elucidation of Solid‐Electrolyte Interphase (SEI) Film Formation via Atomistic Reaction Simulations: Importance of Functional Groups of Electrolyte and Intact Additive Molecules

Takenaka Norio; Nagaoka Masataka

摘要

Abstract >Secondary batteries such as Li‐ion battery are expected to be utilized as not only ubiquitous electric power sources such as mobile phones but also large‐scale electricity storage devices. Therefore, it is urgent to develop the higher performance secondary batteries. Their lifetime and stability are found to be strongly dependent on the nature of passivation film called solid electrolyte interphase (SEI) film formed on the anode surface in the initial charge‐discharge cycle. However, since it is difficult to directly observe the film formation processes in experiment, its microscopic mechanism is still not found. On the other hand, although the theoretical methods are useful complement to the experiment, some new methodologies are necessary to understand the long‐term processes of SEI film, which is produced as a result of that a lot of chemical reactions proceed simultaneously. Under the circumstances, we have developed Red Moon method that can simulate such complex chemical reaction systems, and were able to analyze for the first time the SEI film formation processes on the anode surface at the atomistic level. Then, we clarified theoretically the microscopic mechanism of the additive effect which is essential to improve the Na‐ion battery performance so as to enhance the SEI film formation. This new microscopic insight must provide an important guiding principle for use in designing the most suitable electrolytes for developing high‐performance secondary batteries. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >诸如锂离子电池的二次电池，预计将使用不仅是普遍存在的电力移动电话等来源，但也是大型电力存储装置。因此，迫切需要开发更高的性能二次电池。发现它们的寿命和稳定性强烈依赖于在初始充电 - 放电循环中形成在阳极表面上的固体电解质相互相互关联（SEI）膜的钝化膜的性质。然而，由于难以直接观察到实验中的膜形成过程，因此仍未发现其微观机制。另一方面，尽管理论方法对实验有用补充，但是必须了解SEI薄膜的长期过程所必需的一些新方法，这是由于大量化学反应同时进行。在这种情况下，我们开发了可以模拟这种复杂的化学反应系统的红月球方法，并且能够在原子水平处首次分析SEI膜形成过程。然后，理论上，从理论上阐明了添加剂效果的显微镜机制，这对于改善Na离子电池性能至关重要，以提高SEI膜形成。这种新的微观洞察力必须提供一个重要的指导原理，用于设计用于开发高性能二次电池的最合适的电解质。</ p> </摘要> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-16132/'>《Chemical record》</a> <b style="margin: 0 2px;">|</b><span>2019年第4期</span><b style="margin: 0 2px;">|</b><span>共12页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Takenaka Norio&option=202" target="_blank" rel="nofollow">Takenaka Norio;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nagaoka Masataka&option=202" target="_blank" rel="nofollow">Nagaoka Masataka;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Graduate School of InformaticsNagoya UniversityFuro-cho Chikusa-ku Nagoya 464-8601 Japan;</p> <p>Graduate School of InformaticsNagoya UniversityFuro-cho Chikusa-ku Nagoya 464-8601 Japan;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/159.html" title="化学">化学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=SEI film&option=203" rel="nofollow">SEI film;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=complex chemical reaction&option=203" rel="nofollow">complex chemical reaction;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Red Moon method&option=203" rel="nofollow">Red Moon method;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=EC-PC mystery&option=203" rel="nofollow">EC-PC mystery;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=additive effect&option=203" rel="nofollow">additive effect;</a> </p> <div class="translation"> 机译：SEI薄膜;复杂化学反应;红月亮法;EC-PC神秘;添加剂效果; 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Computational and Experimental Studies of the Cathode/Electrolyte Interface in Oxide Thin Film Batteries; and Atomistic-Level</a> <b>[R] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> </a> <span>2007</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：固体电解质/电极接口：通过UHV-aFm，表面光谱和计算机模拟分析的原子行为。氧化物薄膜电池中阴极/电解质界面的计算和实验研究;和原子级</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-jilin-university-science-edition_thesis/0201249918844.html">原子力显微镜对电场诱导组装的酶/聚电解质多层膜表面酶分子聚集拓扑形貌的表征</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=史立新&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 史立新</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张晶&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,张晶</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=卢迎习&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,卢迎习</a> <span> <a href="/journal-cn-4651/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 吉林大学学报（理学版） </a> </span> <span> . 2003</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_ferrous-mining-metallurgy_thesis/0201220831904.html">铝电解质添加剂对分子比的影响及分子比热滴定分析的研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张金生&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张金生</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=邱竹贤&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,邱竹贤</a> <span> <a href="/journal-cn-8031/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 有色矿冶 </a> </span> <span> . 1989</span><span>,第005期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_membrane-science-technology_thesis/0201212599246.html">壳聚糖-海藻酸聚电解质复合膜 (Ⅰ)激光共聚焦扫描显微镜分析形貌</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=马莉华&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 马莉华</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=于炜婷&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,于炜婷</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=马小军&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,马小军</a> <span> <a href="/journal-cn-7679/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 膜科学与技术 </a> </span> <span> . 2005</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-east-china-university-science-technology_thesis/0201249529695.html">随机和交替聚电解质与表面活性剂分子相互作用的分子动力学模拟</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘振海&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘振海</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=陈启斌&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,陈启斌</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=彭昌军&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,彭昌军</a> <span> <a href="/journal-cn-4622/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 华东理工大学学报（自然科学版） </a> </span> <span> . 2014</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-4092_thesis/02022975703.html">原子力显微镜研究高强钢在电解质溶液中早期腐蚀行为</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=PENG Kun&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . PENG Kun</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=彭堃&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,彭堃</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=SONG Xinli&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,SONG Xinli</a> <span> <a href="/conference-cn-4092/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第五届宝钢学术年会 </a> <span> <span> . 2013</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020312857319.html">利用原子力显微镜测量聚电解质多层微囊动态力学性质</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王威&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王威</a> <span> . 2011</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120608007.html">高分子电解质型燃料电池组的保存方法和高分子电解质型燃料电池组的保存处理体</a> <b>[P]</b> . <span> 中国专利： CN100589272C </span> <span> . 2010.02.10</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120465386.html">高分子电解质型燃料电池组的保存方法以及高分子电解质型燃料电池组的保存处理体</a> <b>[P]</b> . <span> 中国专利： CN100456546C </span> <span> . 2009.01.28</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130414623977.html">SOLID-ELECTROLYTE ADDITIVE COMPOSITION FOR SOLID ELECTROLYTIC CAPACITOR, SOLID-ELECTROLYTE COMPOSITION FOR SOLID ELECTROLYTIC CAPACITOR, SOLID-ELECTROLYTE-PRECURSOR COMPOSITION FOR SOLID ELECTROLYTIC CAPACITOR, CONDUCTIVE FILM FOR SOLID ELECTROLYTIC CAPACITOR, METHOD FOR MANUFACTURING SOLID ELECTROLYTIC CAPACITOR, AND SOLID ELECTROLYTIC CAPACITOR</a> <b>[P]</b> . <span> 外国专利：  WO2015064504A1 </span> <span> . 2015-05-07</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：固体电解质电容器的固体电解质添加剂组合物，固体电解质电容器的固体电解质组分，固体电解质电容器的固体电解质电容器，固体电解质电容器的导电膜以及固体电解质膜 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130403173855.html">SOLID ELECTROLYTE INTERPHASE FOR PROTECTING SECONDARY BATTERY CATHODE INCLUDING AMINO FUNCTIONALIZATION-REDUCED GRAPHENE OXIDE THIN FILM, MANUFACTURING METHOD THEREOF, AND LITHIUM METAL SECONDARY BATTERY INCLUDING SAME</a> <b>[P]</b> . <span> 外国专利：  KR101972034B1 </span> <span> . 2019-08-16</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：用于保护二次电池阴极的固态电解质界面，该二次电池包括氨基官能化还原的氧化石墨烯薄膜，其制造方法以及包括相同成分的锂金属二次电池 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130406796504.html">Solid electrolyte interphase film-suppression additives</a> <b>[P]</b> . <span> 外国专利：  US9865900B2 </span> <span> . 2018-01-09</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：固体电解质相间膜抑制添加剂 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704022079892','4',7,2,1,'',this,24)" class="delivery" prompt="010401" title="通过人工服务将文献原文发送至邮箱" >获取原文</div> <div class="journalsub-pop-up" style="display: none"> <div class="journal-sub"> <h2>期刊订阅</h2> <img src="https://cdn.zhangqiaokeyan.com/img/loginclose.png" alt="关闭" 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