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Removal of oxoanions of M ^{VIVI (M ^{VIVI =Cr, Mo, W) metals by carbon nanostructures: Insights into mechanisms from DFT calculations}}

机译：通过碳纳米结构除去M Vi VI（m vi vi = cr，mo，w）金属的氧化氧化物：洞察DFT计算的机制

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Abstract > Carbon nanostructured materials have been recognized as perspective adsorbents for removal of toxic anions of hexavalent metals M(VI) from surrounding media. The article reveals the peculiarities of such removal mechanisms at a single‐molecule level. Adsorption of M VI O <sub>4</sub> 2? (M VI ?=?Cr, Mo, W), Cr <sub>2</sub> O <sub>7</sub> 2? , and HCrO <sub>4</sub> ? anions on the surface of pristine, B(N)‐doped, and functionalized by functional groups (?COOH, ?COO ? , ?OH, and ?NH <sub>3</sub> + ) carbon nanotubes (CNT) and graphene is studied in the density functional theory electronic structure calculations carried out in vacuo and in aqua using polarizable continuum model. It is found that neither pristine, nor B or N‐doped CNTs can be efficient adsorbents of the anions in water. Functionalization of the CNT‐based materials with oxygen‐ or ammonia‐containing surface groups will allow creation of efficient adsorbents of Cr(VI) toxic anions at low pH levels of water solution. Whereas at high pH ( 6), only functionalization by ammonia‐containing groups is feasible for this task. </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”XML：Lang =“en”> <标题类型=“main”>摘要</标题> >碳纳米结构已被认为是透视吸附剂，用于去除六价金属的毒性阴离子（ VI）来自周围媒体。本文揭示了单分子水平下这种去除机制的特性。 M Vi </ sup> O <sub> 4 </ sub> 2？</ sup>（m vi </ sup>？=Δcr，mo，w），cr <sub> 2 </ sub> o <sub> 7 </ sub> 2？</ sup>，和hcro <sub> 4 </ sub> α</ sup>阴离子原始，B（n） - 掺杂，并通过官能团（αcoOH，αcoh，ΔH和ΔH和ΔNOH，ΔH和ΔNap> + </ sup官能化>）碳纳米管（CNT）和石墨烯在使用可极化的连续型模型中真空和在Aqua </ i>中进行的密度泛函理论电子结构计算。发现既不是原始，也不是B或N掺杂的CNT可以是水中阴离子的有效吸附剂。基于CNT基材料的含有含氧或氨的表面基团的官能化将允许在低pH水溶液中产生Cr（VI）毒性阴离子的有效吸附剂。虽然在高pH（＆ 6）中，仅含氨基团的官能化对于这项任务是可行的。 </ 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20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=Hizhnyi Yuriy&option=202" target="_blank" rel="nofollow">Hizhnyi Yuriy;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Nedilko Sergii&option=202" target="_blank" rel="nofollow">Nedilko Sergii;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Borysiuk Viktor&option=202" target="_blank" rel="nofollow">Borysiuk Viktor;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Shyichuk Andrii&option=202" target="_blank" rel="nofollow">Shyichuk Andrii;</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>Taras Shevchenko National University of Kyiv Faculty of PhysicsKyiv Ukraine;</p> <p>Taras Shevchenko National University of Kyiv Faculty of PhysicsKyiv Ukraine;</p> <p>Taras Shevchenko National University of Kyiv Faculty of PhysicsKyiv Ukraine;</p> <p>Department of Rare Earth Faculty of ChemistryAdam Mickiewicz UniversityPoznań Poland;</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=carbon nanostructure&option=203" rel="nofollow">carbon nanostructure;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=hexavalent chromium&option=203" rel="nofollow">hexavalent chromium;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=oxoanion&option=203" rel="nofollow">oxoanion;</a> </p> <div class="translation"> 机译：吸附;碳纳米结构;六价铬;氧气; 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The lung is one of the earliest organs affected by sepsisassociated with acute lung injury. High mobility group protein B1 （HMGB1） is an important late-actingpro-infl ammatory cytokine involving in the pathophysiology of sepsis. It is also involved in the injuryprocess in the lung, liver and intestine. There has been no report on the involvement of HMGB1 inVibrio vulnifi cus sepsis-induced lung injury.METHODS： Sixty rats were randomly divided into a normal control group （group A, n=10） anda Vibrio vulnificus sepsis group （group B, n=50）. Sepsis was induced in the rats by subcutaneousinjection of Vibrio vulnificus （concentration 6×108 cfu/mL, volume 0.1 mL/100g）） into the left lowerlimbs. The rats in group B were sacrifi ced separately 1, 6, 12, 24, and 48 hours after the infection.Their lungs were stored as specimens, lung water content was measured, and lung pathology wasobserved under a light microscope. The expressions of the HMGB1 gene and protein in the lungswere detected by RT-PCR and Western blot. Data were analyzed with one-way analysis of variance（ANOVA） and the LSD method for pair-wise comparison between the two groups. P〈0.05 wasconsidered statistically signifi cant.RESULTS： Compared to group A （0.652±0.177）, HMGB1 mRNA expression in the lungs ofgroup B was signifi cantly higher at 0 hour （1.161±0.358, P=0.013）, 24 hours （1.679±0.235, P=0.000）,and 48 hours （1.258±0.274, P=0.004）（P〈0.05）, and peaked at 24 hours. Compared to group A（0.594±0.190）, HMGB1 protein expression at 6 hours （1.408±0.567, P=0.026） after infection wassignificantly increased （P〈0. 05）, and peaked at 24 hours （2.415±1.064, P=0.000） after infection.Compared to group A （0.699±0.054）, lung water content was significantly increased at 6 hours（0.759±0.030, P=0.001）,12 hours （0.767±0.023, P=0.000）, 24 hours （0.771±0.043, P=0.000） and 48hours （0.789±0.137, P=0.000） after infection （P〈0.05）. Compared to group A, pathological changesat 12 hours in group B indicate marked pulmonary vascular congestion, interstitial edema andinfl ammatory infi ltration. Alveolar cavity collapse and boundaries of the alveolar septum could not beclearly identifi ed.CONCLUSION： Vibrio vulnifi cus sepsis can lead to injury in rat lungs, and increased HMGB1expression in lung tissue may be one of the mechanisms for injury from Vibrio vulnifi cus sepsis.</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Qiao-meng Qiu&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . Qiao-meng Qiu</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Zhong-wang Li&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,Zhong-wang Li</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Lu-ming Tang&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,Lu-ming Tang</a> <span> <a href="/journal-cn-18437/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 世界急诊医学杂志(英文) </a> </span> <span> . 2011</span><span>,第4期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-25086_thesis/020221300730.html">SiO<,2>担载超低载量过渡金属氧化物催化剂的乙烷选择氧化反应性能及其UV-Vis表征</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张哲&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张哲</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=赵震&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,赵震</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=徐春明&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,徐春明</a> <span> <a href="/conference-cn-25086/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第九届全国化学工艺年会 </a> <span> <span> . 2005</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020316296291.html">碳纳米管或氮掺杂碳纳米结构载金属和金属氧化物复合材料的制备及其在电化学传感中的应用</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=孙悦&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 孙悦</a> <span> . 2019</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120107229780.html">Thermoflavimicrobium dichotomicum生产耐热超氧化物歧化酶(SOD)的方法</a> <b>[P]</b> . <span> 中国专利： CN104726421A </span> <span> . 2015-06-24</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120111157985.html">一种鉴别CCoVI和CCoVII的双重纳米PCR检测方法</a> <b>[P]</b> . <span> 中国专利： CN108676917A </span> <span> . 2018-10-19</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130422208035.html">IN VIVI TUMOR VASCULATURE IMAGING</a> <b>[P]</b> . <span> 外国专利：  EP2451487A1 </span> <span> . 2012-05-16</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：体内肿瘤血管成像 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130422438155.html">POLYCRYSTALLINE DIAMOND MATERIAL COMPRISING A METAL OXOANION, THE OXOANION BEING SELECTED FROM THE GROUP COMPRISING MOLYBDATES, TUNGSTATES, VANADATES, PHOSPHATES AND MIXTURES THEREOF</a> <b>[P]</b> . <span> 外国专利：  WO2012052501A3 </span> <span> . 2012-08-30</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：包含金属氧阴离子的多晶金刚石材料，该氧阴离子选自钼酸盐，钨酸盐，钒酸盐，磷酸盐及其混合物 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130409740851.html">Metal encapsulated dendritic carbon nanostructure, carbon nanostructure, process for producing metal encapsulated dendritic carbon nanostructure, process for producing carbon nanostructure, and capacitor</a> <b>[P]</b> . <span> 外国专利：  US9656870B2 </span> <span> . 2017-05-23</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：金属封装的树枝状碳纳米结构，碳纳米结构，金属封装的树枝状碳纳米结构的制造方法，碳纳米结构的制造方法以及电容器 </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> 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Removal of oxoanions of M VIVI (M VIVI =Cr, Mo, W) metals by carbon nanostructures: Insights into mechanisms from DFT calculations

摘要

Removal of oxoanions of M ^{VIVI (M ^{VIVI =Cr, Mo, W) metals by carbon nanostructures: Insights into mechanisms from DFT calculations}}