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Exploring the catalytic efficiency of X‐doped (X=B, N, P) graphene in oxygen reduction reaction: Influence of solvent and border effects

机译：探索氧掺杂（X = B，N，P）石墨烯催化效率的氧还原反应：溶剂和边界效应的影响

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Abstract >X doped graphene surfaces, where X is a heteroatom, are interesting for electrocatalytic applications in fuel cell because active sites are generated on the surface. In this work, a new large size surface is proposed to allow several heteroatoms to be located in positions far from the edge of the graphene sheet. Dispersion terms were introduced in the calculations which are crucial in adsorption processes. Natural charges are analyzed to determine the most active sites. A four‐electron transfer mechanism is assumed. The energies calculated for each step of the mechanism reveal that the P‐doped or the B‐doped surface are the ones that favors the oxygen reduction reaction the most, depending on the media. </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”> <标题类型=“main”>抽象</标题> > x掺杂的石墨烯表面，其中x是杂原子，对于燃料电池中的电催化应用是有趣的，因为在 表面。 在这项工作中，提出了一种新的大尺寸表面，以允许几个杂原子位于远离石墨烯片的边缘的位置。 在对吸附过程中至关重要的计算中引入了分散术语。 分析自然费用以确定最活跃的网站。 假设四电子传输机制。 针对机构的每个步骤计算的能量揭示了P掺杂或B掺杂表面是最接受氧气还原反应的影响，这取决于介质。</ 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-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第14期</span><b style="margin: 0 2px;">|</b><span>共9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=Aguilar‐Galindo Fernando&option=202" target="_blank" rel="nofollow">Aguilar‐Galindo Fernando;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ocón Pilar&option=202" target="_blank" rel="nofollow">Ocón Pilar;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Poyato José Manuel L.&option=202" target="_blank" rel="nofollow">Poyato José Manuel L.;</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>Departamento de QuímicaUniversidad Autónoma de Madrid Ciudad Universitaria de Cantoblanco28049 Madrid Spain;</p> <p>Departamento de Química‐Física AplicadaUniversidad Autónoma de Madrid Ciudad Universitaria de Cantoblanco28049 Madrid Spain;</p> <p>Departamento de Química‐Física AplicadaUniversidad Autónoma de Madrid Ciudad Universitaria de Cantoblanco28049 Madrid Spain;</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/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</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=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=doped‐graphene&option=203" rel="nofollow">doped‐graphene;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=fuel‐cell&option=203" rel="nofollow">fuel‐cell;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=natural bond orbital&option=203" rel="nofollow">natural bond orbital;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=oxygen reduction reaction&option=203" rel="nofollow">oxygen reduction reaction;</a> </p> <div class="translation"> 机译：密度函数理论;掺杂 - 石墨烯;燃料细胞;天然键轨道;氧还原反应; 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