Activation and diffusion of ammonia borane hydrogen on gold tetramers

机译：氨基硼烷氢对金四聚体的激活和扩散

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Abstract >One of the most serious candidates for safe storage of high hydrogen densities is ammonia borane, AB. Likewise, one of the most versatile catalysts known is gold in the form of atomic clusters. Taking these elements into account, in this work a density functional theory ‐based study about initial activation, detachment, and diffusion of ammonia borane hydrogen on gold tetramer, as a catalyst model, is developed. It was found that the total process is exergonic and that the hydrogen diffusion occurs with very low energy barriers. The process has a hydrogen detachment energy barrier lower than the one of the uncatalyzed AB, and that is easily overcome by the energy expelled in the previous stage of formation of the initial activated species. Additionally, all the process is assisted by the fluxionality of the gold cluster, and occurs via a unique catalytically activated initial species, which contains a three‐center simultaneous interaction at the catalytically activated zone. </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”>抽象</ title> >安全储存高氢密度的最严重候选者之一是氨硼烷，ab。同样，已知的最通用催化剂之一是原子簇形式的金。在这项工作中考虑这些要素，在这项工作中，开发了关于氨硼烷氢在金四聚体上的初始激活，脱离和扩散的研究，作为催化剂模型，作为催化剂模型的初始激活，脱离和扩散。发现总过程是出现的，并且氢气发生在极低的能量屏障中。该方法具有低于未造化的AB之一低的氢拆卸能屏障，并且通过在初始活化物种的前一级排出的能量容易地克服。另外，所有方法都是通过金簇的唾液化辅助，并且通过独特的催化激活的初始物种进行，其含有在催化活化区的三中心同时相互作用。</ 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13期</span><b style="margin: 0 2px;">|</b><span>共9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=Mejía Leopoldo&option=202" target="_blank" rel="nofollow">Mejía Leopoldo;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ferraro Franklin&option=202" target="_blank" rel="nofollow">Ferraro Franklin;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Osorio Edison&option=202" target="_blank" rel="nofollow">Osorio Edison;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hadad Cacier Z.&option=202" target="_blank" rel="nofollow">Hadad Cacier Z.;</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>Instituto de Química Universidad de Antioquia calle 67 No. 53–108Medellín Colombia;</p> <p>Departamento de Ciencias BásicasUniversidad Católica Luis Amigó Transversal 51A 67B 90Medellín Colombia;</p> <p>Departamento de Ciencias BásicasUniversidad Católica Luis Amigó Transversal 51A 67B 90Medellín Colombia;</p> <p>Instituto de Química Universidad de Antioquia calle 67 No. 53–108Medellín Colombia;</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=ammonia borane&option=203" rel="nofollow">ammonia borane;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=gold cluster catalyst&option=203" rel="nofollow">gold cluster catalyst;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=gold‐fluxionality&option=203" rel="nofollow">gold‐fluxionality;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=theoretical study&option=203" rel="nofollow">theoretical study;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=three‐center bonding&option=203" rel="nofollow">three‐center bonding;</a> </p> <div class="translation"> 机译：氨气硼烷;金簇催化剂;金 - 血管性;理论研究;三中心粘接; </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/0704019755774.html">Activation and diffusion of ammonia borane hydrogen on gold tetramers</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mejía Leopoldo&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Mejía Leopoldo,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Ferraro Franklin&option=202" target="_blank" rel="nofollow" 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href="/journal-cn-22691/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 数字化用户 </a> </span> <span> . 2020</span><span>,第12期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-33433_thesis/02022840754.html">C2对称二氨基二醇硼烷的不对称还原机理的研究——催化剂二氨基二醇硼烷的in situ结构鉴定</a> <b>[C]</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> <span> <a href="/conference-cn-33433/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第九届全国催化学术会议 </a> <span> <span> . 1998</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020314085912.html">氨基硼烷(NH3BH3)复合储氢材料及其烷基衍生物的热分解性能与机理研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李韶峰&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 李韶峰</a> <span> . 2012</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120111682049.html">一种金属氨基硼烷复合储氢材料</a> <b>[P]</b> . <span> 中国专利： CN111620302A </span> <span> . 2020-09-04</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061202612930.html">一种锂氨基硼烷放氢产物的加氢方法</a> <b>[P]</b> . <span> 中国专利： CN105110294B </span> <span> . 2017.10.27</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130413740717.html">METHOD FOR RELEASE OF HYDROGEN FROM THE ADDUCT OF AMMONIA AND BORANE AND USE OF TRANSITION METAL FREE CATALYSTS FOR RELEASE OF HYDROGEN FROM THE ADDUCT OF AMMONIA AND BORANE</a> <b>[P]</b> . <span> 外国专利：  EP3081529A1 </span> <span> . 2016-10-19</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：氨气和硼烷的释放过程中释放氢的方法以及使用过渡金属游离催化剂释放氨气和硼烷的释放过程中的氢 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130413740718.html">METHOD FOR RELEASE OF HYDROGEN FROM THE ADDUCT OF AMMONIA AND BORANE AND USE OF TRANSITION METAL FREE MULTIDENTATE CATALYSTS FOR RELEASE OF HYDROGEN FROM THE ADDUCT OF AMMONIA AND BORANE</a> <b>[P]</b> . <span> 外国专利：  EP3081528A1 </span> <span> . 2016-10-19</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：从氨和硼烷中释放出氢的方法以及使用过渡金属游离多齿催化剂从氨和硼烷中释放出氢 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130415395349.html">HIGH AND RAPID HYDROGEN RELEASE FROM THERMOLYSIS OF AMMONIA BORANE NEAR PEM FUEL CELL OPERATING TEMPERATURES AND AMMONIA REMOVAL FOR HYDROGEN PEM FUEL CELLS</a> <b>[P]</b> . <span> 外国专利：  US2015010835A1 </span> <span> . 2015-01-08</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：氨硼烷在PEM燃料电池工作温度附近的热解和氨气去除过程中氢的快速释放 </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('0704019755774','4',7,2,1,'',this,24)" class="delivery" prompt="010401" title="通过人工服务将文献原文发送至邮箱" >获取原文</div> <div class="journalsub-pop-up" style="display: none"> <div class="journal-sub"> <h2>期刊订阅</h2> <img src="https://cdn.zhangqiaokeyan.com/img/loginclose.png" alt="" onclick="$('.journalsub-pop-up').hide()"> <p 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