本文選題：鹵素　切入點(diǎn)：改性活性炭　出處：《工程熱物理學(xué)報(bào)》2017年02期 　論文類型：期刊論文

【摘要】：采用量子化學(xué)密度泛函理論中B3LYP方法,研究了單質(zhì)汞在鹵素改性活性炭表面的氧化反應(yīng)機(jī)理。選定七環(huán)鋸齒形苯環(huán)簇為活性炭表面模型,設(shè)計(jì)了兩種鹵素改性活性炭模型X-AC和X-AC-X(X=Cl、Br、I)。通過(guò)得到氧化反應(yīng)過(guò)程的過(guò)渡態(tài),明確了氧化反應(yīng)過(guò)程,并計(jì)算單質(zhì)汞在改性活性炭表面的吸附能和氧化反應(yīng)的能壘。研究結(jié)果表明:單質(zhì)汞在負(fù)載三種不同鹵素原子活性炭表面的吸附能的大小順序均為:ClBrI,且從吸附強(qiáng)度角度分析,氯改性活性炭表面對(duì)單質(zhì)汞的吸附最穩(wěn)定。單質(zhì)汞在負(fù)載三種不同鹵素原子活性炭表面發(fā)生氧化反應(yīng)的能壘大小順序均為:ClBrI,且從反應(yīng)發(fā)生難易角度分析,碘改性活性炭表面對(duì)單質(zhì)汞的氧化反應(yīng)最容易發(fā)生。單質(zhì)汞在改性活性炭表面氧化反應(yīng)的難易順序可以正確解釋改性活性炭脫除單質(zhì)汞的實(shí)驗(yàn)現(xiàn)象。研究單質(zhì)汞在改性活性炭表面氧化反應(yīng)過(guò)程中的能壘,對(duì)于正確全面揭示改性活性炭脫除單質(zhì)汞機(jī)理至關(guān)重要。
[Abstract]:The oxidation mechanism of elemental mercury on the surface of halogen modified activated carbon was studied by using B3LYP method in the density functional theory of quantum chemistry. Two kinds of halogen modified activated carbon models X-AC and X-AC-XAC-XCClC1-Br-I- were designed. The oxidation reaction process was determined by obtaining the transition state of the oxidation reaction process. The adsorption energy and the energy barrier of oxidation reaction of elemental mercury on the surface of modified activated carbon are calculated. The results show that the adsorption energy of elemental mercury on the surface of three different halogen atoms activated carbon is in the order of: 1 ClBrI, and the adsorption intensity is analyzed from the point of view of adsorption strength. The adsorption of elemental mercury on the surface of chlorinated activated carbon is the most stable. The order of energy barrier for the oxidation reaction of elemental mercury on the surface of three different halogen atomic activated carbon is in the order of: ClBrI, and analyzed from the point of view of the difficulty of reaction. The oxidation reaction of elemental mercury on the surface of iodine modified activated carbon is the easiest to occur. The order of simple mercury oxidation on the surface of modified activated carbon can correctly explain the experimental phenomenon of removing elemental mercury from modified activated carbon. The energy barrier in the surface oxidation reaction of modified activated carbon, It is very important to reveal the mechanism of mercury removal by modified activated carbon.
【作者單位】： 華北電力大學(xué)能源動(dòng)力與機(jī)械工程學(xué)院;
【基金】：中央高�；究蒲袠I(yè)務(wù)費(fèi)專項(xiàng)資金資助項(xiàng)目(No.10MG19)
【分類號(hào)】：X773;O613.71

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本文編號(hào)：1574313