Single Si atom supported on defective boron nitride nanosheet as a promising metal‐free catalyst for N        <sub >2</sub>2        O reduction by CO or SO        <sub >2</sub>2        molecule: A computational study

Esrafili Mehdi D.

摘要

Abstract > The low‐temperature reduction of N <sub>2</sub> O plays a significant role for solving the growing environmental and health issues caused by emission of this greenhouse gas. The aim of this study is to investigate the possible reaction pathways for the reduction of N <sub>2</sub> O by CO or SO <sub>2</sub> molecule over Si‐doped boron nitride nanosheet (Si‐BNNS). According to our results, a B or N‐vacancy defect in BN sheet could be able to greatly stabilize the single Si adatom. The relatively large diffusion barrier for the Si atom over the defective BN sheet also indicates Si‐BNNS is stable enough to be utilized in catalytic reduction of N <sub>2</sub> O. The large charge‐transfer from the surface to N <sub>2</sub> O leads to the spontaneous dissociation of this molecule into N <sub>2</sub> molecule and an activated oxygen atom (O <sub>ads</sub> ). The O <sub>ads</sub> moiety is then eliminated by CO or SO <sub>2</sub> molecule. The calculated activation energies and reaction energies reveal that the Si atom located on top of the B‐vacancy site has a large catalytic activity toward the reduction of N <sub>2</sub> O by CO or SO <sub>2</sub> . </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</标题> > n <sub> 2 </ sub> o的低温减少对解决不断增长的环境和造成显着作用这种温室气体排放造成的健康问题。本研究的目的是研究通过CO或SO <sub> 2 </ sub>分子在Si-掺杂的氮化硼纳米液上减少n <sub> 2 </ sub>分子的可能反应途径（Si-bnns ）。根据我们的结果，BN片材中的B或N空间缺陷可以大大稳定单个Si Adatom。对于缺陷BN片材的Si原子的相对大的扩散屏障也表明Si-BNN足够稳定，以用于N <SUB> 2 </ sub> O.从表面到n的大电荷转移到n的催化还原<sub> 2 </ sub> O导致该分子的自发解离进入N <sub> 2 </ sub>分子和活性氧原子（O <sub> Ads </ sub>）。然后通过CO或SO <sub> 2 </ sub>分子消除O <sub> ads </ sub>部分。计算的激活能量和反应能揭示位于B空位位点的顶部的Si原子具有朝向Co over <sub> 2的N <sub> 2 </ sub> o的催化活性大的催化活性。<sub> 2 </亚>。 </ 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16期</span><b style="margin: 0 2px;">|</b><span>共11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=Esrafili Mehdi D.&option=202" target="_blank" rel="nofollow">Esrafili Mehdi D.;</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>Laboratory of Theoretical Chemistry Department of ChemistryUniversity of MaraghehMaragheh Iran;</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=adsorption&option=203" rel="nofollow">adsorption;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=BN sheet&option=203" rel="nofollow">BN sheet;</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=mechanism&option=203" rel="nofollow">mechanism;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=N2O reduction&option=203" rel="nofollow">N2O reduction;</a> </p> <div class="translation"> 机译：吸附;BN板;DFT;机制;N2O减少; </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/0704019755917.html">Single Si atom supported on 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method for producing the same, boron nitride nanosheet composite and method for producing the same</a> <b>[P]</b> . <span> 外国专利：  JP6284019B2 </span> <span> . 2018-02-28</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：含氮化硼纳米片的分散体及其制备方法，氮化硼纳米片复合材料及其制备方法 </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('0704019755917','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"> 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Single Si atom supported on defective boron nitride nanosheet as a promising metal‐free catalyst for N 22 O reduction by CO or SO 22 molecule: A computational study

摘要

Single Si atom supported on defective boron nitride nanosheet as a promising metal‐free catalyst for N ₂2 O reduction by CO or SO ₂2 molecule: A computational study