Catalytic activation of nitrobenzene on PVP passivated silver cluster: A DFT investigation

Shukla Madhulata; Sinha Indrajit

摘要

Abstract > Poly( N ‐vinyl‐2‐pyrrolidone) (PVP) has been used extensively to stabilize the surface of noble metal nanoparticles against aggregation and also to produce anisotropic nanostructures. Naturally, it is very important to understand the effect of such surface stabilization by PVP on the catalytic activity of these nanoparticles. This communication investigates through DFT calculations the electronic properties of PVP stabilized 13‐atom Ag cluster for catalytic activation of nitrobenzene (NB). These computations suggest that poly( N ‐vinyl‐2‐pyrrolidone) (PVP) interact with silver (Ag) cluster mainly through oxygen atom and acts not only as a stabilizer to prevent the aggregation of Ag clusters but also as an electron donor to activate the Ag clusters for further reaction. Natural Bonding Orbital (NBO) calculations show that catalytic activation of NB by PVP passivated Ag cluster occurs due to interaction of the oxygen of the nitro group with the Ag cluster. Weak back donation of electrons from M(dπ) orbital of Ag to antibonding σ* of one of the N?O bond, facilitates the formation of the nitroso intermediate. To understand the extent and the nature of this interaction better, vibrational frequency calculation of nitrobenzene association with Ag13‐2PVP cluster is carried out. Red shift in the frequencies is consequence of strong interaction with that of silver cluster present in Ag13‐2PVP‐NB model. </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> > poly（ n </ i> -vinyl-2-pyrrolidone）（Pvp ）已经广泛用于稳定贵金属纳米颗粒的表面抵抗聚集，也可以产生各向异性纳米结构。当然，了解PVP对这些纳米颗粒的催化活性的这种表面稳定化的影响非常重要。该通信通过DFT计算研究了PVP稳定的13-原子AG簇的电子性质，用于催化活化硝基苯（NB）。这些计算表明，主要通过氧原子与银（Ag）簇相互作用的聚（ n </ i> -vinyl-2-pylrolidone）（PVP）相互作用，并不仅作为稳定剂，以防止Ag簇的聚集，但是也作为电子给体以激活Ag簇以进一步反应。天然键合轨道（NBO）计算表明，由于硝基氧与Ag簇的相互作用，发生了PVP钝化Ag簇的Nb催化活化。从m（dπ）轨道的电子的弱回送到Ag到N 2键之一的抗膦σα，有助于形成亚硝基中间体。为了了解这种相互作用的程度和性质，进行与AG13-2PVP簇的硝基苯关联的振动频率计算。频率中的红色移位是与AG13-2PVP-NB模型中存在的银集群相互作用的结果。 </ 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10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=Shukla Madhulata&option=202" target="_blank" rel="nofollow">Shukla Madhulata;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Sinha Indrajit&option=202" target="_blank" rel="nofollow">Sinha Indrajit;</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>Department of ChemistryIndian Institute of Technology (Banaras Hindu University)Varanasi 221005 India;</p> <p>Department of ChemistryIndian Institute of Technology (Banaras Hindu University)Varanasi 221005 India;</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=DFT calculation&option=203" rel="nofollow">DFT calculation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=IR spectroscopy&option=203" rel="nofollow">IR spectroscopy;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=NBO analysis&option=203" rel="nofollow">NBO analysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=nitrobenzene&option=203" rel="nofollow">nitrobenzene;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=silver cluster&option=203" rel="nofollow">silver cluster;</a> </p> <div class="translation"> 机译：DFT计算;IR光谱;NBO分析;硝基苯;银集群; 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rel="nofollow" class="tuijian_auth tuijian_authcolor">,刘漫红</a> <span> <a href="/journal-cn-4687/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 青岛科技大学学报（自然科学版） </a> </span> <span> . 2011</span><span>,第003期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-33558_thesis/02022891480.html">PVP负载钯基单、双金属催化剂上硝基苯选择加氢生成对氨基苯酚</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=高燕&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 高燕</a> <span> <a href="/conference-cn-33558/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第十届金属有机化学讨论会 </a> <span> <span> . 1998</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020311520011.html">V(V)-O团簇上甲烷C-H键活化机理的DFT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=张达&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张达</a> <span> . 2014</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120103584370.html">一种GSH修饰的硫化银纳米簇抑菌材料的制备方法和硫化银纳米簇抑菌材料</a> <b>[P]</b> . <span> 中国专利： CN111096334A </span> <span> . 2020-05-05</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061203676194.html">一种银及银涂层的无铬钝化液及其钝化方法</a> <b>[P]</b> . <span> 中国专利： CN108385092B </span> <span> . 2020.03.31</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130424588012.html">METHOD FOR GENERATING AND TRANSMITTING A REFERENCE SIGNAL FOR UPLINK MODULATION IN CASE OF CLUSTERED DFT SPREAD OFDM TRANSMISSION, CAPABLE OF GENERATING A DM-RS SIGNAL CORRESPONDING TO FLEXIBLE FREQUENCY RESOURCE ALLOCATION OF CLUSTERED DFT SPREAD OFDM</a> <b>[P]</b> . <span> 外国专利：  KR20110031142A </span> <span> . 2011-03-24</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：在集群DFT扩频OFDM传输情况下生成和传输用于上行调制的参考信号的方法，能够生成与集群DFT扩频OFDM的灵活频率资源分配相对应的DM-RS信号 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130446855530.html">Processes for hydrogen activation at high temperature and high pressure of passivated iron, and for hydrogenation in the presence of a heterogeneous catalyst, methods for using nitriles, and for using iron, and, catalytic iron</a> <b>[P]</b> . <span> 外国专利：  BR0014456A </span> <span> . 2002-06-11</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：在钝化铁的高温高压下进行氢活化，在非均相催化剂存在下进行氢化的方法，腈的使用方法，铁的使用方法以及催化铁 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130434124702.html">Metallizing silver surfaces comprises providing a workpiece with a silver surface, activating the silver surface by treating with hydrochloric acid salt activator solution and removing silver chloride formed by the silver surface</a> <b>[P]</b> . <span> 外国专利：  DE102005061799A1 </span> <span> . 2007-07-05</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：使银表面金属化包括：为工件提供银表面;通过用盐酸盐活化剂溶液处理来活化银表面;以及去除由银表面形成的氯化银。 </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;" 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