From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation

摘要

Abstract > Rapid computational screening to aid novel catalyst design has evolved into an important and ubiquitous tool in modern heterogeneous catalysis. A possible shortcoming of this approach, however, is the material gap, that is, simplified computational models used for catalyst screening do not always capture the complexity of real catalytic systems. Here we investigate the importance of the material gap for complete methane oxidation over supported Pd/γ‐Al <sub>2</sub> O <sub>3</sub> catalysts using a combination of DFT simulations and temperature‐programmed oxidation experiments. The Pd/γ‐Al <sub>2</sub> O <sub>3</sub> active site was approximated by four models of increasing complexity, namely Pd(1?0?0), Pd(2?1?1), PdO(1?0?1), and Pd <sub>10</sub> /γ‐Al <sub>2</sub> O <sub>3</sub> (1?1?0), and each was also modified with metal promoters to discover reactivity trends. Although the unpromoted Pd model surfaces exhibit different methane activation activities, our DFT results indicate that an experimentally verified performance trend can be predicted for their promoted counterparts irrespective of the active‐site representation. We attribute the robustness of the trend predictions in this particular system to localized changes in the electron density during methane activation. Overall, our work supports the commonly practiced active‐site model simplifications during computational catalyst screening and provides fundamental insight into the qualitative agreement between theory and experiment for methane oxidation over promoted Pd catalysts. </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> > 帮助新型催化剂设计的快速计算筛查已经演变成了现代异质催化的重要和无处不在的工具。然而，这种方法的可能缺点是材料差距，即用于催化剂筛选的简化计算模型并不总是捕获真实催化系统的复杂性。在这里，我们研究了通过支持的PD /γ-A1上完全甲烷氧化的材料间隙的重要性 <sub> 2 </ sub> O. <sub> 3 </ sub> 使用DFT模拟和温度编程氧化实验的组合催化剂。 PD /γ-al <sub> 2 </ sub> O. <sub> 3 </ sub> 有源网站近似的四个模型，增加了复杂性，即Pd（1？0？0），PD（2？1？1），PDO（1？0？1）和PD <sub> 10 </ sub> /γ-al <sub> 2 </ sub> O. <sub> 3 </ sub> （1？1？0），各种也用金属促进剂修饰，以发现反应性趋势。尽管未突出的PD模型表面表现出不同的甲烷激活活动，但我们的DFT结果表明，无论有源站点表示如何，都可以预测其促销的对应的实验验证的性能趋势。我们将该特定系统中的趋势预测的稳健性归因于甲烷激活期间电子密度的局部变化。总体而言，我们的工作支持计算催化剂筛选过程中常用的主动网站模型简化，并在促进Pd催化剂上的理论与实验之间的定性协议中提供了基本的洞察。 </ 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9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=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=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=oxidation&option=203" rel="nofollow">oxidation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=palladium&option=203" rel="nofollow">palladium;</a> </p> <div class="translation"> 机译：计算化学;密度函数计算;异质催化;氧化;钯; </div> </li> </ul> </div> </div> <div class="literature cardcommon" id="literaturereference" style="display:none"> <div class="similarity "> <h3 class="all_title" id="enpatent111">引文网络</h3> <div class="referencetab clearfix"> <ul id="referencedaohang"> <li dataid="referenceul">参考文献</li> <li dataid="citationul">引证文献</li> <li dataid="commonreferenceul">共引文献</li> <li dataid="commoncitationul">同被引文献</li> <li dataid="tworeferenceul">二级参考文献</li> <li dataid="twocitationul">二级引证文献</li> </ul> </div> <div class="reference_details" id="referenceList"> <ul id="referenceul"></ul> <ul id="citationul"></ul> <ul id="commonreferenceul"></ul> <ul id="commoncitationul"></ul> <ul id="tworeferenceul"></ul> <ul id="twocitationul"></ul> </div> </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> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704022058346.html">Cover Picture: From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation (ChemCatChem 9/2017)</a> <b>[J]</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> <a href="/journal-foreign-16041/" target="_blank" rel="nofollow" class="tuijian_authcolor">ChemCatChem .</a> <span>2017</span><span>,第9期</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：封面图片：从主动部位模型到真实催化剂：PD催化剂设计中材料差距的重要性（ChemCatchem 9/2017）</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704022056865.html">From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation</a> <b>[J]</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> <a href="/journal-foreign-16041/" target="_blank" rel="nofollow" class="tuijian_authcolor">ChemCatChem .</a> <span>2017</span><span>,第9期</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：从主动部位模型到真实催化剂：Pd催化剂设计中材料间隙的重要性，用于甲烷氧化</span> </p> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704022058549.html">From Active‐Site Models to Real Catalysts: Importance of the Material Gap in the Design of Pd Catalysts for Methane Oxidation</a> <b>[J]</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> <a href="/journal-foreign-16041/" target="_blank" rel="nofollow" class="tuijian_authcolor">ChemCatChem .</a> <span>2017</span><span>,第9期</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：从主动部位模型到真实催化剂：Pd催化剂设计中材料间隙的重要性，用于甲烷氧化</span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-conference-foreign_3rd-international-symposium-reaction-kinetics-development_thesis/020511634997.html">Dynamic study of methane interaction with active sites involved in the total oxidation of methane over Pd/Al_2O_3 catalyst</a> <b>[C]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=S. 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class="tuijian_auth tuijian_authcolor">,郑小明</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=黄传敬&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,黄传敬</a> <span> <a href="/conference-cn-58854/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 全国催化学术会议 </a> <span> <span> . 2002</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020314922493.html">计算机辅助催化剂配方优选及在多组分甲烷氧化偶联催化剂设计中应用</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=黄凯&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 黄凯</a> <span> . 2001</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120111952041.html">用于含水条件下甲烷催化氧化的Pd基催化剂及其制备方法</a> <b>[P]</b> . <span> 中国专利： CN111921554A </span> <span> . 2020-11-13</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120113801204.html">甲烷氧化偶联反应用催化剂的短周期制备方法及甲烷氧化偶联反应用催化剂和其应用</a> <b>[P]</b> . <span> 中国专利： CN113797951A </span> <span> . 2021-12-17</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130420365562.html">Selective catalytic nitric oxide reduction catalysts in waste gases containing alkaline metals, acidic sites including Brownstein or Lewis, active substances covered with coatings including metal oxidants; method for use of catalysts; Release catalyst.</a> <b>[P]</b> . <span> 外国专利：  CL2012001549A1 </span> <span> . 2013-10-04</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：含碱金属，酸性位置（包括布朗斯坦或路易斯），覆盖有金属氧化剂涂层的活性物质的废气中的选择性催化氧化氮还原催化剂;催化剂的使用方法;释放催化剂。 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130455330054.html">Metal alkoxides with hydrolytically stable hydroxamic acid anions as ligands - esp. titanium and zirconium cpds. are useful in coating and interface materials or catalysts prepd. by sol-gel process e.g. materials with variable optical properties</a> <b>[P]</b> . <span> 外国专利：  DE19524859A1 </span> <span> . 1997-01-09</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：以水解稳定的异羟肟酸阴离子为配体的金属醇盐-esp。钛和锆的cpds。可用于涂料和界面材料或催化剂的制备中。通过溶胶-凝胶法例如具有可变光学特性的材料 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130451569341.html">Cyclic peptide catalysts modeled on enzyme active sites</a> <b>[P]</b> . <span> 外国专利：  US5861477A </span> <span> . 1999-01-19</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：以酶活性位点为模型的环肽催化剂 </span> </p> 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