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Theoretical Studies on the Charging and Discharging of Poly(acrylonitrile)‐Based Lithium‐Sulfur Batteries

机译：基于锂 - 硫磺电池的聚（丙烯腈）充电和排出的理论研究

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Abstract > Based on a previous study where key structural motifs of poly(acrylonitrile) (PAN) and sulfur/PAN (SPAN) were identified and their energies evaluated by using density functional theory, here plausible mechanisms for battery charging and discharging at a SPAN cathode were identified. Based on a simplified model for battery operation, we find that discharging the battery involves the formation of lithium polysulfide intermediates and the reductive adsorption of Li + ions onto S <sub> n </sub> PAN. In both discharging and charging, Li atoms preferentially coordinate with N atoms on the backbone, leading to strong Li‐S <sub> n </sub> PAN adsorption energies. Furthermore, we found that spatially separating a dissociated S <sub> n </sub> Li fragment from the backbone is difficult, providing a plausible explanation for the ability of a SPAN cathode to hinder polysulfides from diffusing to the cathode, leading to a reduction of the polysulfide shuttle mechanism. </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 XMLNS =“http://www.wiley.com/namespaces/wiley”type =“main”xml：lang =“en”> <标题类型=“main”>抽象</ title> > 基于先前的研究，鉴定了聚（丙烯腈）和硫/平移（跨度）的关键结构基序并通过使用密度函数理论评估它们的能量，这里鉴定了跨度阴极在跨度阴极上的电池充电和放电的合理机制。基于用于电池操作的简化模型，我们发现放电电池涉及形成锂多硫化锂中间体和Li的还原吸附 + </ sup> 离子在s <sub> n </ i> </ sub> 平底锅。在排出和充电方面，Li Atoms优先与骨架上的N原子坐标，导致强LI-S <sub> n </ i> </ sub> 平移吸附能量。此外，我们发现空间上分离了解离的s <sub> n </ i> </ sub> 来自骨干的Li片段很难，为跨度阴极妨碍多硫化物扩散到阴极的能力提供合理的解释，从而减少多硫化物梭机构。 </ 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-18063/'>《Advanced materials interfaces》</a> <b style="margin: 0 2px;">|</b><span>2017年第11期</span><b style="margin: 0 2px;">|</b><span>共6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=Zhu Tianwei&option=202" target="_blank" rel="nofollow">Zhu Tianwei;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mueller Jonathan E.&option=202" target="_blank" rel="nofollow">Mueller Jonathan E.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hanauer Matthias&option=202" target="_blank" rel="nofollow">Hanauer Matthias;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sauter Ulrich&option=202" target="_blank" rel="nofollow">Sauter Ulrich;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jacob Timo&option=202" target="_blank" rel="nofollow">Jacob Timo;</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>Institute of ElectrochemistryUlm UniversityAlbert-Einstein-Allee 47 89081 Ulm Germany;</p> <p>Helmholtz Institute Ulm (HIU) Electrochemical Energy Storage89081 Ulm Germany;</p> <p>Robert Bosch GmbH Corporate Sector Research and EngineeringChemical Processes &</p> <p>Technology and Life Science (CR/ARC) Renningen70465 Stuttgart Germany;</p> <p>Robert Bosch GmbH Corporate Sector Research and EngineeringChemical Processes &</p> <p>Technology and Life Science (CR/ARC) Renningen70465 Stuttgart Germany;</p> <p>Institute of ElectrochemistryUlm UniversityAlbert-Einstein-Allee 47 89081 Ulm Germany;</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/6960.html" title="特种结构材料">特种结构材料;</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=Batteries&option=203" rel="nofollow">Batteries;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=charging/discharging mechanism&option=203" rel="nofollow">charging/discharging mechanism;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=sulfur-polymer composites&option=203" rel="nofollow">sulfur-polymer composites;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=lithium-sulfur batteries&option=203" rel="nofollow">lithium-sulfur batteries;</a> </p> <div class="translation"> 机译：电池;密度函数理论;充电/放电机构;硫 - 聚合物复合材料;锂 - 硫磺电池; 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