石墨烯吸附草甘膦的密度泛函理論研究與分析摘要：本論文采用密度泛函理論方法詳細(xì)討論了純的石墨烯及Ti、Fe、Al、Ca原子分別摻雜石墨烯吸附草甘膦的機(jī)理。通過(guò)它們之間的吸附能、差分電荷密度、布局電荷密度、態(tài)密度分析發(fā)現(xiàn)草甘膦可以被純的石墨烯及金屬原子摻雜石墨烯不同程度的吸附，而純的石墨烯對(duì)草甘膦的吸附作用遠(yuǎn)不及摻雜石墨烯，其中，草甘膦在Ca摻雜石墨烯表面又有最強(qiáng)相互作用。這是因?yàn)椴莞熟⑴c純的石墨烯之間主要形成了-P=O???π、-COOH???π和-OH???π非共價(jià)的相互作用，而與摻雜石墨烯之間主要形成了Metal-O“單齒”和O-Metal-O“雙齒”共價(jià)相互作用。本研究結(jié)果旨在通過(guò)模擬石墨烯吸附的方法降解草甘膦除草劑，希冀能夠?yàn)榄h(huán)境保護(hù)方面提供理論的指導(dǎo)。關(guān)鍵詞：密度泛函理論；石墨烯；摻雜石墨烯；草甘膦；吸附。目錄326281前言 130281.1草甘膦介紹 153221.2草甘膦檢測(cè)、去除方法 1150001.3石墨烯介紹 2261961.4MaterialsStudio軟件介紹 3118061.5本研究?jī)?nèi)容、目的及意義 3200832模擬細(xì)節(jié) 3154302.1建立模型 393532.2模型參數(shù) 6153603結(jié)果與討論 752573.1金屬原子摻雜石墨烯的穩(wěn)定性分析 7161443.2吸附能分析 7123573.3態(tài)密度分析 888853.4差分電荷密度分析 10286503.5布居電荷分析 11303784結(jié)論 1217282參考文獻(xiàn) 131前言1.1草甘膦介紹目前的農(nóng)業(yè)生產(chǎn)中，對(duì)于農(nóng)作物的蟲(chóng)害問(wèn)題和為了增加農(nóng)作物的產(chǎn)量，人們常常會(huì)使用高濃度的農(nóng)藥以及除草劑。有資料表明，因?yàn)檗r(nóng)藥而防止和挽救的蟲(chóng)草害損失、農(nóng)業(yè)病、植物微生物病占糧食產(chǎn)量的1/3（李明華，王志國(guó)，2022）ADDINEN.CITE<EndNote><Cite><Author>王賽妮</Author><Year>2007</Year><RecNum>55</RecNum><DisplayText>[1]</DisplayText><record><rec-number>55</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617193424">55</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>王賽妮</author><author>李蘊(yùn)成</author></authors></contributors><titles><title>我國(guó)農(nóng)藥使用現(xiàn)狀、影響及對(duì)策</title><secondary-title>現(xiàn)代預(yù)防醫(yī)學(xué)</secondary-title></titles><periodical><full-title>現(xiàn)代預(yù)防醫(yī)學(xué)</full-title></periodical><pages>3853-3855</pages><number>20</number><dates><year>2007</year></dates><urls></urls></record></Cite></EndNote>[1]。我國(guó)的人口數(shù)量眾多，是世界上人口最多的國(guó)家。其中，有8億多的人口是生活在農(nóng)村的，農(nóng)村的生態(tài)環(huán)境和眾多農(nóng)村人口的身體狀況會(huì)受到農(nóng)藥使用現(xiàn)狀的影響，農(nóng)藥使用現(xiàn)狀影響到我國(guó)的經(jīng)濟(jì)、社會(huì)、生態(tài)環(huán)境、資源利用、人口等方面的可持續(xù)發(fā)展（張偉杰，陳曉燕，2023）ADDINEN.CITE<EndNote><Cite><Author>顧寶根</Author><Year>2000</Year><RecNum>24</RecNum><DisplayText>[2]</DisplayText><record><rec-number>24</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">24</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>顧寶根</author></authors></contributors><titles><title>我國(guó)生物農(nóng)藥的現(xiàn)狀及發(fā)展前景</title><secondary-title>農(nóng)資科技</secondary-title></titles><periodical><full-title>農(nóng)資科技</full-title></periodical><pages>22-23</pages><number>2</number><dates><year>2000</year></dates><urls></urls></record></Cite></EndNote>[2]。草甘膦的英文學(xué)名為Glyphosate，分子式是C3H8NO5P，含有一個(gè)羧基和兩個(gè)羥基（劉文博，趙麗娟，2021）ADDINEN.CITE<EndNote><Cite><Author>李亞娟</Author><Year>2018</Year><RecNum>27</RecNum><DisplayText>[3]</DisplayText><record><rec-number>27</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">27</key></foreign-keys><ref-typename="Thesis">32</ref-type><contributors><authors><author>李亞娟</author></authors></contributors><titles><title>鐵基石墨烯修復(fù)草甘膦污染水體的性能機(jī)理</title></titles><dates><year>2018</year></dates><publisher>沈陽(yáng)大學(xué)</publisher><urls></urls></record></Cite></EndNote>[3]。自1974年商業(yè)化以來(lái)，草甘膦已成為全球主要的除草劑，被普遍使用在農(nóng)田和非農(nóng)田雜草的防治（孫志強(qiáng)，周敏慧，2021）ADDINEN.CITE<EndNote><Cite><Author>上海市農(nóng)業(yè)技術(shù)推廣服務(wù)中心</Author><Year>2009</Year><RecNum>33</RecNum><DisplayText>[4]</DisplayText><record><rec-number>33</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">33</key></foreign-keys><ref-typename="Book">6</ref-type><contributors><authors><author>上海市農(nóng)業(yè)技術(shù)推廣服務(wù)中心</author></authors></contributors><titles><title>農(nóng)藥安全使用手冊(cè)(精)</title></titles><dates><year>2009</year></dates><publisher>上?？萍汲霭嫔?lt;/publisher><urls></urls></record></Cite></EndNote>[4]。由此可以明了自從草甘膦成為一種通用化合物后，其成本大幅降低。然而，隨著草甘膦類(lèi)除草劑的大規(guī)模使用，其對(duì)動(dòng)植物的毒性日益受到關(guān)注。使用過(guò)多的草甘膦，會(huì)對(duì)人體健康造成危害，使消化道和肝受損、更嚴(yán)重的情況下會(huì)損害心血管呼吸系統(tǒng)，甚至危及到生命（吳俊峰，徐莉萍，2022）ADDINEN.CITE<EndNote><Cite><Author>鐘玲玲</Author><Year>2013</Year><RecNum>57</RecNum><DisplayText>[5]</DisplayText><record><rec-number>57</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617194187">57</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>鐘玲玲</author><author>黃秀娜</author></authors></contributors><titles><title>草甘膦中毒并消化道出血1例搶救及護(hù)理</title><secondary-title>基層醫(yī)學(xué)論壇</secondary-title></titles><periodical><full-title>基層醫(yī)學(xué)論壇</full-title></periodical><pages>363-363</pages><number>03</number><dates><year>2013</year></dates><urls></urls></record></Cite></EndNote>[5]。根據(jù)這些跡象可以推知與此同時(shí)，草甘膦已經(jīng)被國(guó)際癌癥研究機(jī)構(gòu)列入了“可能對(duì)人類(lèi)致癌”的范圍內(nèi)，并且流行病學(xué)研究發(fā)現(xiàn)其具有生殖毒害性、致突變作用、細(xì)胞毒性、遺傳毒性和發(fā)育毒性等（鄭建華，黃健雄，2023）ADDINEN.CITE<EndNote><Cite><Author>俞慧</Author><Year>2012</Year><RecNum>38</RecNum><DisplayText>[6]</DisplayText><record><rec-number>38</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">38</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>俞慧</author><author>江城梅</author><author>趙文紅</author></authors></contributors><titles><title>草甘膦毒性作用研究進(jìn)展</title><secondary-title>蚌埠醫(yī)學(xué)院學(xué)報(bào)</secondary-title></titles><periodical><full-title>蚌埠醫(yī)學(xué)院學(xué)報(bào)</full-title></periodical><pages>743-744</pages><volume>37</volume><number>6</number><keywords><keyword>農(nóng)藥／中毒</keyword><keyword>草甘膦</keyword><keyword>毒性作用</keyword><keyword>綜述</keyword></keywords><dates><year>2012</year></dates><urls></urls></record></Cite></EndNote>[6]。微生物和植物體內(nèi)的5-烯醇丙酮莽草酸-3-磷酸合酶(EPSPS)的活性受到抑制，所以體內(nèi)合成芳香族氨基酸會(huì)被阻斷，進(jìn)而導(dǎo)致合成蛋白質(zhì)也會(huì)受到抑制作用，進(jìn)而導(dǎo)致植物死亡（謝東亮，林靜嫻，2024）ADDINEN.CITE<EndNote><Cite><Author>陳世國(guó)</Author><Year>2017</Year><RecNum>22</RecNum><DisplayText>[7]</DisplayText><record><rec-number>22</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">22</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>陳世國(guó)</author><author>強(qiáng)勝</author><author>毛嬋娟</author></authors></contributors><titles><title>草甘膦作用機(jī)制和抗性研究進(jìn)展</title><secondary-title>植物保護(hù)</secondary-title></titles><periodical><full-title>植物保護(hù)</full-title></periodical><pages>17-24</pages><volume>43</volume><number>2</number><dates><year>2017</year></dates><urls></urls></record></Cite></EndNote>[7]，這就是草甘膦除草劑的作用機(jī)制。在普遍的認(rèn)知中，人們大多認(rèn)為草甘膦是安全低毒并且性?xún)r(jià)比高的，除草作用明顯，所以草甘膦的需求量在農(nóng)藥市場(chǎng)中呈現(xiàn)穩(wěn)定增長(zhǎng)的趨勢(shì)。然而從草甘膦更深入的研究中，越來(lái)越多的證據(jù)表明草甘膦除草劑對(duì)生態(tài)環(huán)境和人類(lèi)健康存在著潛在和已實(shí)現(xiàn)的危害（朱智勇，何錦秀，2020）。顯而易見(jiàn)的是草甘膦的高水溶性以及由此產(chǎn)生的在水生系統(tǒng)中的流動(dòng)性，導(dǎo)致了地表水、地下水和土壤的污染。因此，相關(guān)的監(jiān)管部門(mén)需要再次考慮草甘膦的收益權(quán)衡和其用于雜草的風(fēng)險(xiǎn)分析，有必要對(duì)草甘膦的使用進(jìn)行更嚴(yán)謹(jǐn)?shù)谋O(jiān)控。1.2草甘膦檢測(cè)、去除方法目前，草甘膦除草劑的檢測(cè)方法有高效液相色譜法（HPLC）、毛細(xì)管電泳法（CE）、氣相色譜法（GC）、酶聯(lián)免疫法（ELISA）、氣相色譜-串聯(lián)質(zhì)譜法（GC-MS）、液相色譜-串聯(lián)質(zhì)譜法（LCMS）、分子印跡傳感器法和吸附法等（羅建輝，高玉潔，2019）ADDINEN.CITE<EndNote><Cite><Author>許仁杰</Author><Year>2017</Year><RecNum>37</RecNum><DisplayText>[8]</DisplayText><record><rec-number>37</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">37</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>許仁杰</author><author>蔡春平</author><author>丁立平</author><author>陳麗葉</author><author>方婷</author><author>陳錦權(quán)</author></authors></contributors><titles><title>草甘膦除草劑殘留檢測(cè)的研究進(jìn)展</title><secondary-title>食品工業(yè)</secondary-title></titles><periodical><full-title>食品工業(yè)</full-title></periodical><pages>197-203</pages><volume>038</volume><number>003</number><keywords><keyword>草甘膦除草劑</keyword><keyword>水滑石</keyword><keyword>前處理</keyword><keyword>檢測(cè)</keyword><keyword>研究進(jìn)展</keyword></keywords><dates><year>2017</year></dates><urls></urls></record></Cite></EndNote>[8]。質(zhì)檢上常用的檢測(cè)有機(jī)磷農(nóng)藥殘留的方法是氣相色譜法，草甘膦作為有機(jī)磷農(nóng)藥的一種，可以用氣相色譜法通過(guò)與標(biāo)液的峰圖比較而定量分析其含量。氣相色譜法測(cè)定草甘膦含量的缺點(diǎn)是耗時(shí)長(zhǎng)，前處理步驟繁瑣（韓寶強(qiáng)，馬秀麗，2021）。以現(xiàn)有結(jié)果為依據(jù)可得出而高效液相色譜法測(cè)定水體中草甘膦的方法則是采用離子交換高效液相色譜法分離樣品，柱后提取，熒光法檢測(cè)水中草甘膦，此法準(zhǔn)確、靈敏、快速，可用于草甘膦的鑒定和測(cè)定。程啟明，傅志遠(yuǎn)等人ADDINEN.CITE<EndNote><Cite><Author>劉正才</Author><Year>2015</Year><RecNum>31</RecNum><DisplayText>[9]</DisplayText><record><rec-number>31</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">31</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>劉正才</author><author>蔡春平</author><author>林永輝</author><author>楊方</author><author>劉素珍</author><author>徐敦明</author><author>潘迎芬</author></authors></contributors><titles><title>分散固相萃取/液相色譜-串聯(lián)質(zhì)譜法測(cè)定茶葉中草甘膦及其代謝物氨甲基膦酸的殘留量</title><secondary-title>分析測(cè)試學(xué)報(bào)</secondary-title></titles><periodical><full-title>分析測(cè)試學(xué)報(bào)</full-title></periodical><pages>335-340</pages><volume>34</volume><number>3</number><keywords><keyword>分散固相萃取</keyword><keyword>高效液相色譜-串聯(lián)質(zhì)譜法</keyword><keyword>茶葉</keyword><keyword>草甘膦</keyword><keyword>氨甲基膦酸</keyword></keywords><dates><year>2015</year></dates><urls></urls></record></Cite></EndNote>[9]創(chuàng)立了分散固相萃取-高效液相色譜-串聯(lián)質(zhì)譜法測(cè)定茶葉中草甘膦及其代謝物氨甲基膦酸殘留量的方法。蘇博，董麗華等人ADDINEN.CITE<EndNote><Cite><Author>馮月超</Author><Year>2014</Year><RecNum>23</RecNum><DisplayText>[10]</DisplayText><record><rec-number>23</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">23</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>馮月超</author><author>馬立利</author><author>賈麗</author><author>張春梅</author><author>劉艷</author><author>范筱京</author><author>潘燦平</author></authors></contributors><titles><title>多壁碳納米管分散固相萃取-液質(zhì)聯(lián)用技術(shù)測(cè)定茶葉中草甘膦、草銨膦、氨甲基膦酸殘留量</title><secondary-title>食品安全質(zhì)量檢測(cè)學(xué)報(bào)</secondary-title></titles><periodical><full-title>食品安全質(zhì)量檢測(cè)學(xué)報(bào)</full-title></periodical><pages><styleface="normal"font="default"size="100%">1147</style><styleface="normal"font="default"charset="134"size="100%">-1154</style></pages><number>4</number><keywords><keyword>液質(zhì)聯(lián)用</keyword><keyword>草甘膦</keyword><keyword>草銨膦</keyword><keyword>氨甲基磷酸</keyword><keyword>茶葉</keyword><keyword>多壁碳納米管</keyword><keyword>分散固相萃取</keyword></keywords><dates><year>2014</year></dates><urls></urls></record></Cite></EndNote>[10]測(cè)定了茶葉中草甘膦、氨甲基膦酸及草銨膦的殘留量通過(guò)使用多壁碳納米管分散固相萃取-超高效液相色譜-串聯(lián)質(zhì)譜法。余國(guó)強(qiáng)，鐘慧琳等人ADDINEN.CITE<EndNote><Cite><Author>Li</Author><Year>2005</Year><RecNum>7</RecNum><DisplayText>[11]</DisplayText><record><rec-number>7</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">7</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Li,Feng</author><author>Wang,Yunfeng</author><author>Yang,Qiaozhen</author><author>Evans,DavidG.</author><author>Forano,Claude</author><author>Duan,Xue</author></authors></contributors><titles><title>Studyonadsorptionofglyphosate(N-phosphonomethylglycine)pesticideonMgAl-layereddoublehydroxidesinaqueoussolution</title><secondary-title>JournalofHazardousMaterials</secondary-title></titles><periodical><full-title>JournalofHazardousMaterials</full-title></periodical><pages>89-95</pages><volume>125</volume><number>1-3</number><keywords><keyword>Layereddoublehydroxides</keyword><keyword>Glyphosate(N-phosphonomethylglycine</keyword><keyword>Watertreatment</keyword><keyword>Pesticides</keyword><keyword>Environmental</keyword></keywords><dates><year>2005</year></dates><urls></urls></record></Cite></EndNote>[11]采用共沉淀法分別合成MgAl2-CO3-LDH、MgAl2-Cl-LDH和MgAlX-NO3-LDH（x=2、3、4），將其用于水溶液中草甘膦的吸附研究。Chiu等人ADDINEN.CITE<EndNote><Cite><Author>Chiu</Author><Year>2008</Year><RecNum>58</RecNum><DisplayText>[12]</DisplayText><record><rec-number>58</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617194972">58</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Chiu,H.Y.</author><author>Lin,Z.Y.</author><author>Tu,H.L.</author><author>Whang,C.W.</author></authors></contributors><titles><title>Analysisofglyphosateandaminomethylphosphonicacidbycapillaryelectrophoresiswithelectrochemiluminescencedetection</title><secondary-title>JournalofChromatographyA</secondary-title></titles><periodical><full-title>JournalofChromatographyA</full-title></periodical><pages>195-198</pages><volume>1177</volume><number>1</number><dates><year>2008</year></dates><urls></urls></record></Cite></EndNote>[12]采用毛細(xì)管電泳-電化學(xué)發(fā)光聯(lián)用法分析了草甘膦和氨甲基膦酸的含量。目前用于草甘膦去除的方法有化學(xué)去除法（化學(xué)氧化降解法ADDINEN.CITE<EndNote><Cite><Author>Rubí-Juárez</Author><Year>2016</Year><RecNum>63</RecNum><DisplayText>[13]</DisplayText><record><rec-number>63</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618369429">63</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>HRubí-Juárez</author><author>Cotillas,S.</author><author>CSáez</author><author>Ca?Izares,P.</author><author>CBarrera-Díaz</author><author>Rodrigo,M.A.</author></authors></contributors><titles><title>Removalofherbicideglyphosatebyconductive-diamondelectrochemicaloxidation</title><secondary-title>AppliedCatalysisBEnvironmental</secondary-title></titles><periodical><full-title>AppliedCatalysisBEnvironmental</full-title></periodical><pages>305-312</pages><dates><year>2016</year></dates><urls></urls></record></Cite></EndNote>[13]、化學(xué)沉淀法ADDINEN.CITE<EndNote><Cite><Author>Liu</Author><Year>2013</Year><RecNum>64</RecNum><DisplayText>[14]</DisplayText><record><rec-number>64</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618369571">64</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Liu,Y.</author><author>Hua,J.</author><author>Zhang,M.</author><author>Mei,H.</author></authors></contributors><titles><title>GlyphosateWastewaterTreatmentbyCombinedPrecipitationandAdvancedOxidationProcesses</title><secondary-title>AdvancedMaterialsResearch</secondary-title></titles><periodical><full-title>AdvancedMaterialsResearch</full-title></periodical><pages>45-48</pages><volume>746</volume><dates><year>2013</year></dates><urls></urls></record></Cite></EndNote>[14]及化學(xué)光催化降解法ADDINEN.CITE<EndNote><Cite><Author>Tang</Author><Year>2021</Year><RecNum>60</RecNum><DisplayText>[15]</DisplayText><record><rec-number>60</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618368547">60</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Tang,Q.Y.</author><author>Yang,M.J.</author><author>Yang,S.Y.</author><author>Xu,Y.H.</author></authors></contributors><titles><title>Enhancedphotocatalyticdegradationofglyphosateover2DCoS/BiOBrheterojunctionsundervisiblelightirradiation</title><secondary-title>JournalofHazardousMaterials</secondary-title></titles><periodical><full-title>JournalofHazardousMaterials</full-title></periodical><pages>124798</pages><volume>407</volume><dates><year>2021</year></dates><urls></urls></record></Cite></EndNote>[15]等）、物理去除法（吸附法ADDINEN.CITE<EndNote><Cite><Author>楊慶鋒</Author><RecNum>59</RecNum><DisplayText>[16]</DisplayText><record><rec-number>59</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618367096">59</key></foreign-keys><ref-typename="Thesis">32</ref-type><contributors><authors><author>楊慶鋒</author></authors></contributors><titles><title>Zr-MOF復(fù)合吸附劑的合成及其在去除草甘膦殘留中的應(yīng)用</title></titles><dates><year>2018</year></dates><publisher>西北農(nóng)林科技大學(xué)</publisher><urls></urls></record></Cite></EndNote>[16]、萃取法ADDINEN.CITE<EndNote><Cite><Author>Hiroshi</Author><Year>2020</Year><RecNum>65</RecNum><DisplayText>[17]</DisplayText><record><rec-number>65</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618369820">65</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Hiroshi,N.</author><author>Risa,H.</author><author>Isao,S.</author><author>Kunihiko,N.</author><author>Ritsuko,S.</author><author>Miwa,U.</author><author>Eiji,S.</author><author>Mitsuo,S.</author><author>Michihiro,K.</author><author>Jun,U.</author></authors></contributors><titles><title>Optimizationandvalidationofahighlysensitivemethodfordeterminingglyphosateinhumanurinebysolid-phaseextractionandliquidchromatographywithtandemmassspectrometry:amethodologicalstudy</title><secondary-title>Environmentalhealthandpreventivemedicine</secondary-title></titles><periodical><full-title>Environmentalhealthandpreventivemedicine</full-title></periodical><pages>83</pages><volume>25</volume><number>1</number><dates><year>2020</year></dates><urls></urls></record></Cite></EndNote>[17]等）、生物去除法（微生物降解法ADDINEN.CITE<EndNote><Cite><Author>Deng</Author><Year>2015</Year><RecNum>61</RecNum><DisplayText>[18]</DisplayText><record><rec-number>61</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618368975">61</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Deng,S.</author><author>Chen,Y.</author><author>Wang,D.</author><author>Shi,T.</author><author>Wu,X.</author><author>Ma,X.</author><author>Li,X.</author><author>Hua,R.</author><author>Tang,X.</author><author>Li,Q.X.</author></authors></contributors><titles><title>RapidbiodegradationoforganophosphoruspesticidesbyStenotrophomonassp.G1</title><secondary-title>Journalofhazardousmaterials</secondary-title></titles><periodical><full-title>JournalofHazardousMaterials</full-title></periodical><pages>17-24</pages><volume>297</volume><dates><year>2015</year></dates><urls></urls></record></Cite></EndNote>[18]、酶降解法ADDINEN.CITE<EndNote><Cite><Author>Su</Author><Year>2017</Year><RecNum>66</RecNum><DisplayText>[19]</DisplayText><record><rec-number>66</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618370387">66</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Su,FuHsiang</author><author>Tabaag,IanDominicFlormata</author><author>Wu,ChihYun</author><author>Tsai,ShenLong</author></authors></contributors><titles><title>Decoratingoutermembranevesicleswithorganophosphorushydrolaseandcellulosebindingdomainfororganophosphatepesticidedegradation</title><secondary-title>ChemicalEngineeringJournal</secondary-title></titles><periodical><full-title>ChemicalEngineeringJournal</full-title></periodical><pages>1-7</pages><volume>308</volume><dates><year>2017</year></dates><urls></urls></record></Cite></EndNote>[19]等）（孔祥瑞，彭雪梅，2021）。其中，本文研究范圍內(nèi)這種情況得到了充分考慮因?yàn)槲郊夹g(shù)中的物理吸附法具有過(guò)程簡(jiǎn)便易操作、處理效率高、其去除效果對(duì)水體中的多數(shù)污染物都適用，且可以被重復(fù)使用的優(yōu)點(diǎn)，因此在環(huán)境治理方面通常使用物理吸附法。目前主要使用的吸附材料有傳統(tǒng)的吸附劑（碳材料、氧化鋁、沸石、硅藻土等）和納米吸附劑（碳納米材料、金屬有機(jī)框架結(jié)構(gòu)MOF等）（姜一鳴，唐曉露，2022）ADDINEN.CITE<EndNote><Cite><Author>楊慶鋒</Author><Year>2018</Year><RecNum>59</RecNum><DisplayText>[16]</DisplayText><record><rec-number>59</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618367096">59</key></foreign-keys><ref-typename="Thesis">32</ref-type><contributors><authors><author>楊慶鋒</author></authors></contributors><titles><title>Zr-MOF復(fù)合吸附劑的合成及其在去除草甘膦殘留中的應(yīng)用</title></titles><dates><year>2018</year></dates><publisher>西北農(nóng)林科技大學(xué)</publisher><urls></urls></record></Cite></EndNote>[16]。其中使用新型的碳納米材料吸附劑，比如：碳納米管和石墨烯等又具合成簡(jiǎn)單、吸附容量大、高效可再生等受到廣泛的關(guān)注（曾慶輝，宋雅玲，2023）ADDINEN.CITE<EndNote><Cite><Author>Wang</Author><Year>2016</Year><RecNum>67</RecNum><DisplayText>[20]</DisplayText><record><rec-number>67</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618371128">67</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Wang,L.</author><author>Bi,Y.</author><author>Hou,J.</author><author>Li,H.</author><author>Xu,Y.</author><author>Wang,B.</author><author>Ding,H.</author><author>Ding,L.</author></authors></contributors><titles><title>Facile,greenandcleanone-stepsynthesisofcarbondotsfromwool:Applicationasasensorforglyphosatedetectionbasedontheinnerfiltereffect</title><secondary-title>Talanta</secondary-title></titles><periodical><full-title>Talanta</full-title></periodical><pages>268</pages><dates><year>2016</year></dates><urls></urls></record></Cite></EndNote>[20]。對(duì)于這一部分的創(chuàng)作借鑒了章和寧教授的相關(guān)主題的研究，主要體現(xiàn)在思路和手法方面，在思路上遵循了其強(qiáng)調(diào)的系統(tǒng)性與邏輯性的原則。通過(guò)深入分析研究對(duì)象的內(nèi)在結(jié)構(gòu)和運(yùn)作機(jī)制，本研究不僅吸收了章教授提出的多層次、多角度審視問(wèn)題的方法論，還進(jìn)一步將這些理念應(yīng)用于具體實(shí)踐中以確保研究結(jié)果的全面性和準(zhǔn)確性。在手法上本文采納了章教授所提倡的定量與定性相結(jié)合的研究方法為研究提供了堅(jiān)實(shí)的數(shù)據(jù)支持和理論依據(jù)。MandeepADDINEN.CITE<EndNote><Cite><Author>Mandeep</Author><Year>2020</Year><RecNum>9</RecNum><DisplayText>[21]</DisplayText><record><rec-number>9</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">9</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Mandeep</author><author>Gulati,Archa</author><author>Kakkar,Rita</author></authors></contributors><titles><title>DFTstudyofadsorptionofglyphosatepesticideonPt-Cudecoratedpyridine-likenitrogen-dopedgraphene</title><secondary-title>JournalofNanoparticleResearch</secondary-title></titles><periodical><full-title>JournalofNanoparticleResearch</full-title></periodical><pages>17</pages><volume>22</volume><number>1</number><dates><year>2020</year></dates><urls></urls></record></Cite></EndNote>[21]用密度泛函理論研究了吡啶類(lèi)的氮摻雜石墨烯（PNG）對(duì)草甘膦農(nóng)藥的吸附作用，以達(dá)到水修復(fù)的目的。在這樣的環(huán)境條件下可以推知并比較研究了草甘膦與PNG和Pt-Cu團(tuán)簇修飾的PNG之間的吸附作用，結(jié)果發(fā)現(xiàn)Pt-Cu團(tuán)簇增強(qiáng)了吸附物與吸附劑之間的相互作用，使草甘膦的吸附效果更好（雷振宇，熊靜宜，2024）。Bergamasco等人ADDINEN.CITE<EndNote><Cite><Author>Bergamasco</Author><Year>2016</Year><RecNum>68</RecNum><DisplayText>[22]</DisplayText><record><rec-number>68</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1618371571">68</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Bergamasco,R.</author><author>Hamoudi],S.</author></authors></contributors><titles><title><styleface="normal"font="default"size="100%">MagneticMnFe</style><styleface="subscript"font="default"size="100%">2</style><styleface="normal"font="default"size="100%">O</style><styleface="subscript"font="default"size="100%">4</style><styleface="normal"font="default"size="100%">–graphenehybridcompositeforefficientremovalofglyphosatefromwater</style></title><secondary-title>ChemicalEngineeringJournal</secondary-title></titles><periodical><full-title>ChemicalEngineeringJournal</full-title></periodical><pages>391-402</pages><volume>295</volume><dates><year>2016</year></dates><urls></urls></record></Cite></EndNote>[22]首次使用以MnFe2O4微球修飾的還原氧化石墨烯(MnFe2O4-G)對(duì)草甘膦的吸附進(jìn)行了研究，通過(guò)簡(jiǎn)單的一鍋溶劑熱方法將MnFe2O4微球固定在石墨烯納米片上。研究表明，單層氧化石墨烯與錳鐵氧體磁性微球的復(fù)合材料對(duì)污染水體中的草甘膦具有良好的吸附性能（石建平，金秀蘭，2018）。1.3石墨烯介紹近年來(lái)，納米結(jié)構(gòu)的修飾分子印跡聚合物產(chǎn)生了巨大的影響，由于其高表面積體積比、成本低，易于準(zhǔn)備和處理，吸引了研究者的注意。在納米結(jié)構(gòu)材料中，碳質(zhì)材料如“石墨烯”已經(jīng)引起了人們的極大關(guān)注（葉永新，陶玉芬，2019）。2004年英國(guó)曼砌斯特大學(xué)Geim和Novoselov教授成功的從石墨烯薄片中剝離得到石墨烯ADDINEN.CITE<EndNote><Cite><Author>Neto</Author><Year>2009</Year><RecNum>46</RecNum><DisplayText>[23]</DisplayText><record><rec-number>46</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617151054">46</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>Neto,A.H.Castro</author><author>Guinea,F.</author><author>Peres,N.M.R.</author><author>Novoselov,K.S.</author><author>Geim,A.K.</author></authors></contributors><titles><title>Theelectronicpropertiesofgraphene</title><secondary-title>ReviewofModernPhysics</secondary-title></titles><periodical><full-title>ReviewofModernPhysics</full-title></periodical><pages>109</pages><volume>81</volume><number>5934</number><dates><year>2009</year></dates><urls></urls></record></Cite></EndNote>[23]。于此特定背景顯而易見(jiàn)的結(jié)果因?yàn)槠涮赜械亩S結(jié)構(gòu)、杰出的化學(xué)和物理性質(zhì)、和在吸附、藥物傳載及生物傳感器方面，石墨烯吸引了研究者的大量關(guān)注ADDINEN.CITE<EndNote><Cite><Author>D.Ghuge</Author><Year>2016</Year><RecNum>47</RecNum><DisplayText>[24]</DisplayText><record><rec-number>47</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617151240">47</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>D.Ghuge,Aditya</author><author>R.Shirode,Abhay</author><author>J.Kadam,Vilasrao</author></authors></contributors><titles><title>Graphene:AComprehensiveReview</title><secondary-title>CurrentDrugTargets</secondary-title></titles><periodical><full-title>CurrentDrugTargets</full-title></periodical><pages>724-733</pages><volume>18</volume><dates><year>2016</year></dates><urls></urls></record></Cite></EndNote>[24]。石墨烯材料這些突出的的特點(diǎn)使其適用于基地材料的制作（潘世豪，曹愛(ài)琴，2020）。尤其是，石墨烯排列成的蜂巢狀準(zhǔn)二維納米材料是由碳原子經(jīng)過(guò)sp2雜化以六邊形排列而形成的，根據(jù)已有成果可推導(dǎo)出相關(guān)結(jié)論具有大π共軛體系，含大量可自由移動(dòng)的π電子，可與其他化合物形成π-π鍵、氫鍵、靜電等作用力，優(yōu)異的吸附性能，在環(huán)境修復(fù)領(lǐng)域具有前景廣闊ADDINEN.CITE<EndNote><Cite><Author>王群</Author><Year>2015</Year><RecNum>35</RecNum><DisplayText>[25]</DisplayText><record><rec-number>35</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">35</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>王群</author><author>張繼巍</author><author>周乃武</author><author>趙永馳</author></authors></contributors><titles><title>密度泛函理論研究鳥(niǎo)氨酸鹽在Mg(0001)表面的吸附機(jī)理</title><secondary-title>原子與分子物理學(xué)報(bào)</secondary-title></titles><periodical><full-title>原子與分子物理學(xué)報(bào)</full-title></periodical><pages>686-694</pages><number>4</number><keywords><keyword>鎂及鎂合金</keyword><keyword>鳥(niǎo)氨酸鹽</keyword><keyword>耐腐蝕性</keyword><keyword>密度泛函理論</keyword><keyword>氧化膜</keyword></keywords><dates><year>2015</year></dates><urls></urls></record></Cite></EndNote>[25]。例如：磷族化合物可以被石墨烯較強(qiáng)的吸附，石墨烯對(duì)芳香族有機(jī)磷農(nóng)藥具有較強(qiáng)的吸附能力（滕宏偉，蔣美娟，2021）ADDINEN.CITE<EndNote><Cite><Author>劉娟</Author><Year>2011</Year><RecNum>30</RecNum><DisplayText>[26]</DisplayText><record><rec-number>30</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">30</key></foreign-keys><ref-typename="JournalArticle">17</ref-type><contributors><authors><author>劉娟</author><author>杜丹</author></authors></contributors><titles><title>基于石墨烯-二氧化鋯納米復(fù)合材料修飾電極檢測(cè)有機(jī)磷農(nóng)藥的研究</title></titles><keywords><keyword>石墨烯</keyword><keyword>二氧化鋯</keyword><keyword>甲基對(duì)硫磷</keyword></keywords><dates><year>2011</year></dates><urls></urls></record></Cite></EndNote>[26]。與已有文獻(xiàn)結(jié)論的一致性，標(biāo)志著前期研究構(gòu)思的穩(wěn)健性得到了實(shí)證的支撐。這一結(jié)果不僅加深了本文對(duì)特定領(lǐng)域內(nèi)復(fù)雜關(guān)系的理解，還激發(fā)了本文對(duì)潛在未知因素的探索興趣。它提示本文，未來(lái)的研究可以更加聚焦于揭示那些尚未被充分理解的機(jī)制，以及它們?nèi)绾闻c已知因素相互作用，共同塑造出觀察到的現(xiàn)象。石墨烯盡管有很多優(yōu)良的性能，然而石墨烯在大多數(shù)情況下仍缺乏聚集性和分散性溶劑，其零選擇性或無(wú)選擇性特性。石墨烯片層因其與范德華力之間的π-π堆積，容易再次堆積，形成不可逆團(tuán)聚體，如大幅度地減少了它的比表面積和物質(zhì)擴(kuò)散速率，依據(jù)這些特定條件可以推知其發(fā)展脈絡(luò)導(dǎo)致其本征屬性被掩蓋（楊柳青，魏志宏，2022）。為了阻止石墨烯的堆疊，將石墨烯制成三維多孔結(jié)構(gòu)或納米復(fù)合材料ADDINEN.CITEADDINEN.CITE.DATA[27-29]，或是通過(guò)摻雜分子或功能化的原子，以此來(lái)實(shí)現(xiàn)改良石墨烯性能的作用（秦天成，韓麗君，2023）ADDINEN.CITEADDINEN.CITE.DATA[30,31]。洪慧杰等人ADDINEN.CITE<EndNote><Cite><Author>洪慧杰</Author><Year>2015</Year><RecNum>26</RecNum><DisplayText>[32]</DisplayText><record><rec-number>26</rec-number><foreign-keys><keyapp="EN"db-id="ers55sdexeta99erfz25teaw2awz902ta5dp"timestamp="1617086411">26</key></foreign-keys><ref-typename="Thesis">32</ref-type><contributors><authors><author>洪慧杰</author></authors></contributors><titles><title><styleface="normal"font="default"size="100%">TiO</style><styleface="subscript"font="default"size="100%">2</style><styleface="normal"font="default"size="100%">-石墨烯的光催化降解農(nóng)藥研究和氨基功能化石墨烯在溶劑中的光譜行為研究</style></title></titles><keywords><keyword>納米復(fù)合材料</keyword><keyw