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Fine speciation of active sites in zeolites by a CO probe: Dynamics and IR frequencies

机译:CO探针的沸石中活性位点的精细形态:动力学和IR频率

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Abstract >The influence of system dynamics onto infrared spectra calculated and measured for probe molecules weakly interacting with active sites is discussed. OH stretching frequencies for Br?nsted sites in Y zeolite and their shift on CO adsorption (measured by IR spectroscopy at ca. 170 K) are simulated from AIMD trajectory, based on BO DFT calculations. We present here very good agreement between experimental and computed OH frequency red‐shift on CO adsorption in dealuminated zeolite Y. It is shown that extracting nonharmonic OH frequencies from ab initio molecular dynamics trajectory provides better estimate of experimental IR results than standard vibrational analyses due to realistic computational model and better correspondence with experimental conditions. </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”>摘要</ title> >讨论了系统动力学对与活性位点弱相互作用的探针分子计算和测量的红外光谱对红外光谱的影响。 基于BO DFT计算,模拟了y沸石中Brα的y沸石中的频率及其对CO.170 k的频率的换档。 我们在这里展示了在Dealminated沸石Y中的CO吸附上的实验和计算的OH频率红转之间非常良好的一致性。结果表明,从AB Initio分子动力学轨迹提取非士康OH频率,提供了比标准振动分析的实验IR结果更好地估计。 现实计算模型和更好的实验条件对应。</ 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16期</span><b style="margin: 0 2px;">|</b><span>共6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=Rejmak Pawe?&option=202" target="_blank" rel="nofollow">Rejmak Pawe?;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Datka Jerzy&option=202" target="_blank" rel="nofollow">Datka Jerzy;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Broclawik Ewa&option=202" target="_blank" rel="nofollow">Broclawik Ewa;</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>Institute of Physics Polish Academy of SciencesLaboratory of X‐RAY and Electron Microscopy Research Al. Lotnikow 32/4602‐668 Warsaw Poland;</p> <p>Jerzy Haber Institute of Catalysis and Surface Chemistry Polish Academy of Sciences Catalysis in the Protection of Natural Environment Niezapominajek St. 8 30‐239 KrakowPoland;</p> <p>Jerzy Haber Institute of Catalysis and Surface Chemistry Polish Academy of Sciences Catalysis in the Protection of Natural Environment Niezapominajek St. 8 30‐239 KrakowPoland;</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=AIMD&option=203" rel="nofollow">AIMD;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Br?nsted sites in zeolites&option=203" rel="nofollow">Br?nsted sites in zeolites;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=CO probe&option=203" rel="nofollow">CO probe;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=DFT&option=203" rel="nofollow">DFT;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=IR frequencies&option=203" rel="nofollow">IR frequencies;</a> </p> <div class="translation"> 机译:AIMD;BR?沸石中的网站;CO探针;DFT;IR频率; </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 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/0704019755822.html">Fine speciation of active sites in zeolites by a CO probe: Dynamics and IR frequencies</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Rejmak Pawe?&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Rejmak Pawe?,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Datka Jerzy&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Datka Jerzy,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Broclawik Ewa&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Broclawik Ewa </a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第16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:CO探针的沸石中活性位点的精细形态:动力学和IR频率</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704018328134.html">Use of nitriles as probe molecules for the accessibility of the active sites and the detection of complex interactions in zeolites through IR spectroscopy</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Montanari T&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Montanari T,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Bevilacqua M&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Bevilacqua M,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Busca G&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Busca G </a> <a href="/journal-foreign-19278/" target="_blank" rel="nofollow" class="tuijian_authcolor">Applied Catalysis, A. 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