Methanol oxidation on the PtPd(111) alloy surface: A density functional theory study

机译：PTPD（111）合金表面上的甲醇氧化：密度泛函理论研究

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Abstract > The mechanisms of methanol (CH <sub>3</sub> OH) oxidation on the PtPd(111) alloy surface were systematically investigated by using density functional theory calculations. The energies of all the involved species were analyzed. The results indicated that with the removal of H atoms from adsorbates on PtPd(111) surface, the adsorption energies of (i) CH <sub>3</sub> OH, CH <sub>2</sub> OH, CHOH, and COH increased linearly, while those of (ii) CH <sub>3</sub> OH, CH <sub>3</sub> O, CH <sub>2</sub> O, CHO, and CO exhibited odd‐even oscillation. On PtPd(111) surface, CH <sub>3</sub> OH underwent the preferred initial C?H bond scission followed by successive dehydrogenation and then CHO oxidation, that is, CH <sub>3</sub> OH → CH <sub>2</sub> OH → CHOH → CHO → CHOOH → COOH → CO <sub>2</sub> . Importantly, the rate‐determining step of CH <sub>3</sub> OH oxidation was found to switch from CO → CO <sub>2</sub> on Pt(111) to COOH → CO <sub>2</sub> ?+?H on PtPd(111) with a lower energy barrier of 0.96 eV. Moreover, water also decomposed into OH more easily on PtPd(111) than on Pt(111). The calculated results indicate that alloying Pt with Pd could efficiently improve its catalytic performance for CH <sub>3</sub> OH oxidation through altering the primary pathways from the CO path on pure Pt to the non‐CO path on PtPd(111). </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”>摘录</ title> >甲醇（Ch <sub> 3 </ sub> OH）氧化的机制通过使用密度泛函理论计算系统地研究了PTPD（111）合金表面。分析了所有所涉物种的能量。结果表明，通过从PTPD（111）表面上的吸附物中除去H原子，（i）CH <sub> 3 </ sub> OH，CH <sub> 2 </ sub> OH，CHOH，和COH线性增加，而（ii）Ch <sub> 3 </ sub> OH，CH <sub> 3 </ sub> O，CH <sub> 2 </ sub> O，CHO和CO表现出奇数 - 即使振荡。在PTPD（111）表面上，CH <sub> 3 </ sub> OH经历了优选的初始C-H键易分裂，然后连续脱氢，然后CHO氧化，即CH <SUB> 3 </ sub> OH→CH <sub> 2 </ sub> OH→CHOH→CHO→CHOOH→COOH→CO <SUB> 2 </ SUB>。重要的是，发现CH <sub> 3 </ sub> OH氧化的速率确定步骤从PT（111）上的CO→CO <sub> 2 </ sub>切换到COOH→CO <sub> 2 </ PTPD（111）上的次> +？H，较低的能量屏障为0.96eV。此外，水也比Pt（111）更容易分解为OH（111）。计算结果表明，通过改变PTPD（111）的非CO路径，通过改变来自纯PT的CO路径的主要途径（111），可以有效地改善其具有PD的合金PT可以有效地改善其CH <Sub> 3 </ sup> OH氧化的催化性能。。 </ p> </ abstract> </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3期</span><b style="margin: 0 2px;">|</b><span>共17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=Xu Jing&option=202" target="_blank" rel="nofollow">Xu Jing;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Guo Sheng&option=202" target="_blank" rel="nofollow">Guo Sheng;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hou Fei&option=202" target="_blank" rel="nofollow">Hou Fei;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Jing&option=202" target="_blank" rel="nofollow">Li Jing;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhao Lianming&option=202" target="_blank" rel="nofollow">Zhao Lianming;</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>College of Science China University of PetroleumQingdao Shandong 266580 PR China;</p> <p>College of Science China University of PetroleumQingdao Shandong 266580 PR China;</p> <p>Department of PharmacyAffiliated Hospital of Qingdao UniversityQingdao Shandong 266003 PR China;</p> <p>College of Science China University of PetroleumQingdao Shandong 266580 PR China;</p> <p>College of Science China University of PetroleumQingdao Shandong 266580 PR China;</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=alloy surface&option=203" rel="nofollow">alloy surface;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=dehydrogenation&option=203" rel="nofollow">dehydrogenation;</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=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=methanol oxidation&option=203" rel="nofollow">methanol oxidation;</a> </p> <div class="translation"> 机译：合金表面;脱氢;密度函数理论;燃料电池;甲醇氧化; </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> <li 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tuijian_authcolor">,李微雪</a> <span> <a href="/journal-cn-28399/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 催化学报 </a> </span> <span> . 2008</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-41543_thesis/020222482212.html">甲醇氧化羰基化反应中CO和CH3O在CuCl(111)表面上吸附作用的理论研究</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=郑华艳&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 郑华艳</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=章日光&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,章日光</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李忠&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,李忠</a> <span> <a href="/conference-cn-41543/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第八届国际分子模拟与信息技术应用学术会议 </a> <span> <span> . -1</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/02031760736.html">Pd-Ni合金和Pd(111)点缺陷表面上乙烯选择性加氢反应的密度泛函理论研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王星&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王星</a> <span> . 2013</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120111229298.html">一种镍铜（111）合金单晶薄膜的制备方法以及由此得到的镍铜（111）合金单晶薄膜</a> <b>[P]</b> . <span> 中国专利： CN108754608A </span> <span> . 2018-11-06</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120113761386.html">一种PtPd合金纳米线催化剂及其制备方法</a> <b>[P]</b> . <span> 中国专利： CN113782757A </span> <span> . 2021-12-10</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130443166177.html">Cubic system of oxide (111) being the method of producing (0001) the monocrystal characteristic thin film of the Hexagonal system substance on the surface oxide cubic system (111)</a> <b>[P]</b> . <span> 外国专利：  JP3579712B2 </span> <span> . 2004-10-20</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：氧化物立方体系（111）是在表面氧化物立方体系（111）上生产（0001）六方晶系物质的单晶特征薄膜的方法 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130414023139.html">UNIT STUDY surface tension and density of the sample metal alloys</a> <b>[P]</b> . <span> 外国专利：  RU149704U1 </span> <span> . 2015-01-20</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：单元研究样品金属合金的表面张力和密度 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130448225010.html">Component consisting of titanium or titanium alloy has a functional intermediate layer made of a group IVb element, alloy or oxide and an oxide ceramic protective layer on the surface of the component</a> <b>[P]</b> . <span> 外国专利：  DE19920567A1 </span> <span> . 2000-11-16</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：由钛或钛合金组成的组件具有功能性中间层，该中间层由IVb族元素，合金或氧化物制成，并且在组件表面上具有氧化物陶瓷保护层 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704019755901','4',7,2,1,'',this,24)" 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