Quantum‐Chemical Study of the FeNCN Conversion‐Reaction Mechanism in Lithium‐ and Sodium‐Ion Batteries

Chen Kaixuan; Fehse Marcus; Laurita Angelica; Arayamparambil Jeethu Jiju; Sougrati Moulay Tahar; Stievano Lorenzo; Dronskowski Richard

摘要

Abstract >We report a computational study on 3d transition‐metal (Cr, Mn, Fe, and Co) carbodiimides in Li‐ and Na‐ion batteries. The obtained cell voltages semi‐quantitatively fit the experiments, highlighting the practicality of PBE+U as an approach for modeling the conversion‐reaction mechanism of the FeNCN archetype with lithium and sodium. Also, the calculated voltage profiles agree satisfactorily with experiment both for full (Li‐ion battery) and partial (Na‐ion battery) discharge, even though experimental atomistic knowledge is missing up to now. Moreover, we rationalize the structural preference of intermediate ternaries and their characteristic lowering in the voltage profile using chemical‐bonding and Mulliken‐charge analysis. The formation of such ternary intermediates for the lithiation of FeNCN and the contribution of at least one ternary intermediate is also confirmed experimentally. This theoretical approach, aided by experimental findings, supports the atomistic exploration of electrode materials governed by conversion reactions. </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> >我们在Li-和Na离子电池中举报了对3D过渡金属（Cr，Mn，Fe和Co）碳二酰亚胺的计算研究。获得的电池电压半定量地拟合实验，突出PBE + U的实用性作为模拟FENCN原型与锂和钠的转化反应机理的方法。此外，计算出的电压型材令人满意地达到完全（锂离子电池）和部分（NA离子电池）放电，即使现在缺失实验原子知识也是如此。此外，我们使用化学键合和迁移电荷分析来合理化中间三元的结构偏好及其在电压型材中降低的特征。实验还证实了蕨类植物锂化和至少一种三元中间体的贡献的这种三元中间体的形成。通过实验结果，这种理论方法支持通过转化反应治理的电极材料的原子探索。</ 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-19011/'>《Angewandte Chemie》</a> <b style="margin: 0 2px;">|</b><span>2020年第9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=Chen Kaixuan&option=202" target="_blank" rel="nofollow">Chen Kaixuan;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Fehse Marcus&option=202" target="_blank" rel="nofollow">Fehse Marcus;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Laurita Angelica&option=202" target="_blank" rel="nofollow">Laurita Angelica;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Arayamparambil Jeethu Jiju&option=202" target="_blank" rel="nofollow">Arayamparambil Jeethu Jiju;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sougrati Moulay Tahar&option=202" target="_blank" rel="nofollow">Sougrati Moulay Tahar;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Stievano Lorenzo&option=202" target="_blank" rel="nofollow">Stievano Lorenzo;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Dronskowski Richard&option=202" target="_blank" rel="nofollow">Dronskowski Richard;</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>Chair of Solid-State and Quantum ChemistryRWTH Aachen University52056 Aachen Germany;</p> <p>Institut Charles Gerhardt MontpellierUniversité de Montpellier34095 Montpellier France;</p> <p>Institut Charles Gerhardt MontpellierUniversité de Montpellier34095 Montpellier France;</p> <p>Institut Charles Gerhardt MontpellierUniversité de Montpellier34095 Montpellier France;</p> <p>Institut Charles Gerhardt MontpellierUniversité de Montpellier34095 Montpellier France;</p> <p>Institut Charles Gerhardt MontpellierUniversité de Montpellier34095 Montpellier France;</p> <p>Chair of Solid-State and Quantum ChemistryRWTH Aachen University52056 Aachen 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/1188.html" title="应用化学">应用化学;</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=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=carbodiimides&option=203" rel="nofollow">carbodiimides;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=computational chemistry&option=203" rel="nofollow">computational chemistry;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional calculations&option=203" rel="nofollow">density functional calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=lithium ions&option=203" rel="nofollow">lithium ions;</a> </p> <div class="translation"> 机译：电池;碳二酰亚胺;计算化学;密度函数计算;锂离子; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> 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