A DFT study on the healing of N‐vacancy defects in boron nitride nanosheets and nanotubes by a methylene molecule

Esrafili Mehdi D.; Saeidi Nasibeh

摘要

Abstract > In the present work, density functional theory calculations are used to investigate the healing mechanism of a N‐vacancy defect in boron nitride nanosheet (BNNS) or nanotube (BNNT) with a CH <sub>2</sub> molecule. The healing process starts with the chemisorption of CH <sub>2</sub> at the defect site, followed by its dehydrogenation over the surface. Next, a H <sub>2</sub> molecule is produced which can be easily released from the surface due to its small adsorption energy. For the dehydrogenation of CH <sub>2</sub> molecule over the defective BNNS or BNNT, the first C?H bond dissociation is the rate determining step. Our results indicate that the dehydrogenation of CH <sub>2</sub> over BNNS is both thermodynamically and kinetically more favorable than over BNNT. Besides, this study proposes a novel method for achieving C‐doped BNNSs and BNNTs. Given that the healing process proceeds without using a metal catalyst, therefore, no any purification is needed to remove the catalyst. </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</标题> >在本作的工作中，使用密度函数理论计算来研究氮化硼纳米晶片中的n空位缺陷的愈合机制（BNNS）或纳米管（BNNT），具有CH <sub> 2 </ sub>分子。愈合过程从缺陷部位的CH <Sub> 2 </ sub>的化学吸附开始，然后在表面上脱氢。接下来，产生H <sub> 2 </ sub>分子，其由于其小吸附能而可以容易地从表面释放。对于在缺陷BNNS或BNNT上的CH <sub> 2 </ sub>分子的脱氢，第一C = H键离解离是速率确定步骤。我们的结果表明，CH <sub> 2 </ sub>上的脱氢在热力学上和动力学上的热力学和动力学均比bnnt更好。此外，该研究提出了一种实现C掺杂BNNS和BNNT的新方法。鉴于愈合过程不使用金属催化剂进行，因此不需要任何纯化来除去催化剂。 </ 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>2017年第24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=Esrafili Mehdi D.&option=202" target="_blank" rel="nofollow">Esrafili Mehdi D.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Saeidi Nasibeh&option=202" target="_blank" rel="nofollow">Saeidi Nasibeh;</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 ChemistryDepartment of Chemistry University of MaraghehMaragheh Iran;</p> <p>Laboratory of Theoretical ChemistryDepartment of Chemistry University 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=boron nitride nanosheet&option=203" rel="nofollow">boron nitride nanosheet;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=boron nitride nanotube&option=203" rel="nofollow">boron nitride nanotube;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=carbine&option=203" rel="nofollow">carbine;</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=healing&option=203" rel="nofollow">healing;</a> </p> <div class="translation"> 机译：硼氮化物纳米晶片;氮化硼纳米管;卡宾尼;DFT;愈合; 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