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首页> 外文期刊>International Journal of Quantum Chemistry >Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S‐doped TiO 22 anatase within the DFT + U+ U approach
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Understanding the synergistic effects, optical and electronic properties of ternary Fe/C/S‐doped TiO 22 anatase within the DFT + U+ U approach

机译：理解DFT + U + U接近的氮镍/碳/掺杂TiO 2 2 anatase的协同作用，光学和电子性质

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Abstract > Although TiO <sub>2</sub> is an efficient photocatalyst, its large band gap limits its photocatalytic activity only to the ultraviolet region. An experimentally synthesized ternary Fe/C/S‐doped TiO <sub>2</sub> anatase showed improved visible light photocatalytic activity. However, a theoretical study of the underlying mechanism of the enhanced photocatalytic activity and the interaction of ternary Fe/C/S‐doped TiO <sub>2</sub> has not yet been investigated. In this study, the defect formation energy, electronic structure and optical property of TiO <sub>2</sub> doped with Fe, C, and S are investigated in detail using the density functional theory + U method. The calculated band gap (3.21 eV) of TiO <sub>2</sub> anatase agree well with the experimental band gap (3.20 eV). The defect formation energy shows that the co‐ and ternary‐doped systems are thermodynamically favorable under oxygen‐rich condition. Compared to the undoped TiO <sub>2</sub> , the absorption edge of the mono‐, co‐, and ternary‐doped TiO <sub>2</sub> is significantly enhanced in the visible light region. We have shown that ternary doping with C, S, and Fe induces a clean band structure without any impurity states. Moreover, the ternary Fe/C/S‐doped TiO <sub>2</sub> exhibit an enhanced photocatalytic activity, a smaller band gap and negative formation energy compared to the mono‐ and co‐doped systems. Moreover, the band edges of Fe/C/S‐doped TiO <sub>2</sub> align well with the redox potentials of water, which shows that the ternary Fe/C/S‐doped TiO <sub>2</sub> is promising photocatalysts to split water into hydrogen and oxygen. These findings rationalize the available experimental results and can a </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> >尽管Tio <sub> 2 </ sub>是一种有效的光催化剂，其大带差距仅限于其光催化活动紫外线区域。实验合成的三元Fe / C / S掺杂TiO <sub> 2 </ sub>锐钛矿，显示出改善的可见光光催化活性。然而，尚未研究增强光催化活性的潜在机制和三元Fe / C / S掺杂TiO <Sub> 2 </ sub>的相互作用的理论研究。在该研究中，使用密度函数理论将掺杂与Fe，C和S的TiO <sub> 2 </ sub>的缺陷形成能量，电子结构和光学性能进行详细研究 + U </ i>方法。 TiO <sub> 2 </ sub>锐钛矿的计算带隙（3.21eV）与实验带隙（3.20eV）很好。缺陷形成能量表明，共掺杂系统在富氧条件下热力学良好。与未掺杂的TiO <sub> 2 </ sub>相比，在可见光区域中，单，共掺杂TiO <sub> 2 <sub> 2 <sub> 2 <sub>的吸收边缘显着增强。我们已经表明，三元掺杂与C，S和Fe诱导没有任何杂质状态的干净带结构。此外，与单掺杂系统相比，三元Fe / C / S掺杂TiO <sub> 2 </ sub>表现出增强的光催化活性，较小的带隙和负片形成能量。此外，Fe / C / S掺杂TiO <sub> 2 </ sub>的带边缘与水的氧化还原电位良好，这表明三元Fe / C / S掺杂TiO <sub> 2 </亚>希望将光催化剂分成氢气和氧气。这些调查结果合理化了可用的实验结果，可以 </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5期</span><b style="margin: 0 2px;">|</b><span>共17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=Opoku Francis&option=202" target="_blank" rel="nofollow">Opoku Francis;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Govender Krishna Kuben&option=202" target="_blank" rel="nofollow">Govender Krishna Kuben;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=van Sittert Cornelia Gertina Catharina Elizabeth&option=202" target="_blank" rel="nofollow">van Sittert Cornelia Gertina Catharina Elizabeth;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Govender Penny Poomani&option=202" target="_blank" rel="nofollow">Govender Penny Poomani;</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 Applied ChemistryUniversity of Johannesburg P. O. Box 17011 Doornfontein Campus2028 Johannesburg South Africa;</p> <p>Council for Scientific and Industrial Research Meraka Institute Center for High Performance Computing 15 Lower Hope RoadRosebank 7700 Cape Town South Africa;</p> <p>Research Focus Area for Chemical Resource Beneficiation: Laboratory of Applied Molecular ModellingNorth‐West UniversityPotchefstroom 2520 South Africa;</p> <p>Department of Applied ChemistryUniversity of Johannesburg P. O. Box 17011 Doornfontein Campus2028 Johannesburg South Africa;</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?+? U method&option=203" rel="nofollow">DFT?+? U method;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=formation energy&option=203" rel="nofollow">formation energy;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=photocatalysis&option=203" rel="nofollow">photocatalysis;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=TiO2 anatase&option=203" rel="nofollow">TiO2 anatase;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=water splitting&option=203" rel="nofollow">water splitting;</a> </p> <div class="translation"> 机译：dft？+？ U方法;形成能量;光催化;TiO2锐钛矿;水分裂; </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 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href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘雄飞&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘雄飞</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=周昕&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,周昕</a> <span> <a href="/journal-cn-7649/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 材料科学与工程学报 </a> </span> <span> . 2006</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-yili-normal-university-natural-science-edition_thesis/0201279703344.html">S与V掺杂锐钛矿相TiO2电子结构和光学性质的第一性原理研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘晨曦&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘晨曦</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王少霞&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,王少霞</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=赵旭才&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,赵旭才</a> <span> <a href="/journal-cn-4522/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 伊犁师范学院学报（自然科学版） </a> </span> <span> . 2020</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-14249_thesis/020221104861.html">氮掺杂锐钛矿Ti02的电子结构与光学性质的第一性原理计算</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=黄佐财&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 黄佐财</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=冯晶&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,冯晶</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=潘伟&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,潘伟</a> <span> <a href="/conference-cn-14249/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第十六届全国高技术陶瓷学术年会暨景德镇高技术陶瓷高层论坛 </a> <span> <span> . 2010</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020311775431.html">外加电场对TiO2及掺杂TiO2(001)表面电子结构和光学性能影响的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=黄德伟&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 黄德伟</a> <span> . 2017</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120109277128.html">以氮掺杂碳点为电子传输层的钙钛矿太阳能电池及基于氮掺杂碳点的电子传输层的制备方法</a> <b>[P]</b> . <span> 中国专利： CN106784326A </span> <span> . 2017-05-31</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/061203756841.html">一种石墨烯/氮掺杂碳/镍/氧化镍复合材料制备方法</a> <b>[P]</b> . <span> 中国专利： CN108962632B </span> <span> . 2020.05.22</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130411737761.html">TIO<Sub>2 </Sub>NANOPARTICLES DOPED WITH AL OR FE WITH QUANTITATIVE CONTROL OF ANATASE AND/OR RUTILE PHASES</a> <b>[P]</b> . <span> 外国专利： <!-- 世界知识产权组织专利： --> WO2016038230A1 </span> <span> . 2016-03-17</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：掺杂了AL或FE的TIO <Sub> 2 </ Sub>纳米颗粒，具有定量控制的锐钛矿和/或金红石相 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130414945624.html">TiO2 nanoparticles doped with Al or Fe controlled, quantitative anatase phase and / or rutile</a> <b>[P]</b> . <span> 外国专利： <!-- --> ES2525393B2 </span> <span> . 2015-06-22</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：掺杂有Al或Fe控制的锐钛矿相和/或金红石相的TiO2纳米颗粒 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130414945625.html">TiO2 nanoparticles doped with Al or Fe controlled, quantitative anatase phase and / or rutile</a> <b>[P]</b> . <span> 外国专利： <!-- --> ES2525393A1 </span> <span> . 2014-12-22</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：掺杂有Al或Fe控制的锐钛矿相和/或金红石相的TiO2纳米颗粒 </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: 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