First‐Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO        <sub >3</sub>3

摘要

Abstract > A systematic comparison of surface energy values computed over a series of possible surfaces and terminations exposed by lanthanum orthoferrite (LaFeO <sub>3</sub> ) was performed for elucidating the nature of the exposed surfaces of LaFeO <sub>3</sub> ‐based three way catalysts. Surface reconstruction of polar surfaces was attempted, which did change the ranking of the most stable surfaces. Indeed, the non‐polar (1?2?1) and (1?0?0) surfaces were found to remain the most stable ones in vacuum. The relative stability of surfaces was also questioned when a partial pressure of water was applied, as is expected under the operating conditions of three‐way catalysis. Our results show that the predominance of (1?2?1) and (1?0?0) surfaces is even strengthened upon water exposure. </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> > 在一系列可能的表面和镧系元素（Lafeo）暴露的可能表面和终端上计算的表面能值的系统比较（Lafeo <sub> 3 </ sub> ）进行以阐明Lafeo暴露表面的性质 <sub> 3 </ sub> 基于三种催化剂。尝试了极地表面的表面重建，这确实改变了最稳定的表面的排名。实际上，发现非极性（1？2？1）和（1？0≤1）表面仍然是真空中最稳定的表面。当施加水的部分压力时，表面的相对稳定性也受到质疑，如在三元催化的操作条件下预期的那样。我们的结果表明，在水暴露时甚至加强了（1？2？1）和（1？0≤0）表面的主要态度。 </ 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-16041/'>《ChemCatChem 》</a> <b style="margin: 0 2px;">|</b><span>2017年第12期</span><b style="margin: 0 2px;">|</b> <span>共7页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> </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"> </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 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=heterogeneous catalysis&option=203" rel="nofollow">heterogeneous catalysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=perovskites&option=203" rel="nofollow">perovskites;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=surface analysis&option=203" rel="nofollow">surface analysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=water chemistry&option=203" rel="nofollow">water chemistry;</a> </p> <div class="translation"> 机译：密度函数计算;异质催化;钙钛矿;表面分析;水化学; 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First‐Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO 33

摘要

First‐Principles Investigation of the Relevant Surfaces Exposed by Polycrystalline LaFeO ₃3