|
OALib Journal期刊
ISSN: 2333-9721
费用：99美元
|
|
|
|
基于密度泛函理论的官能团影响活性炭纤维汞吸附性能研究
, PP. 49-54
Keywords: 密度泛函理论,汞吸附,活性炭纤维,含氧官能团,活性炭,活性位
Abstract:
为了降低燃煤电厂汞污染物的排放量,基于量子化学的密度泛函理论(dft)构建了活性炭纤维(acf)平行四碳环模型,以研究不同含氧官能团对acf表面吸附单质汞(hg0)机理的影响。理论计算结果表明:2个位于相邻或相近活性位含同一含氧官能团的acf表面吸附hg0的吸附能基本相同;内酯、羰基和半醌官能团使acf表面对hg0的吸附为化学吸附;羧基、酚羟基官能团则抑制acf表面对hg0的吸附;理论计算结果与试验结果一致,表明密度泛函理论是研究汞吸附性能的一种有效方法。
| [1] | pavlishjh,sondrealea,mannmd,etal.statereviewofmercurycontroloptionsforcoal-firedpowerplants[j].fuelprocessingtechnology,2003,82(2/3):89-165.
|
| [2] | 郭欣,赵鹏飞,郑楚光.燃煤烟气汞气固吸附反应的量子化学方法研究[c]//中国工程热物理学会论文集.2008.guoxin,zhaopengfei,zhenchuguang.quantumchemicalmethodsstudyofcoal-firedfluegas-solidadsorptionreactionofmercury[c]//academyofchineseengineeringthermophysics.2008.
|
| [3] | bihterp,michaelb,amandal,etal.mercurybindingonactivatedcarbon[j].environmentalprogress,2006,25:319-326.
|
| [4] | 陈俊杰.活性炭纤维吸附汞的量子化学研究[d].杭州:浙江工业大学,2010.chenjunjie.quantumchemistrystudyofmercuryadsorptionbyactivatedcarbonfiber[d].hangzhou:schoolofmechanicalengineering,2010.
|
| [5] | montoyaa,truongtn,sarofimaf.applicationofdensityfunctionaltheorytothestudyofthereactionofnowithchar-boundnitrogenduringcombustion[j].thejournalofphysicalchemistrya,2000,104(36):8409-8417.
|
| [6] | montoyaa,truongt,mondragonf,etal.codesorptionfromoxygenspeciesoncarbonaceoussurface:1.effectsofthelocalstructureoftheactivesiteandthesurfacecoverage[j].thejournalofphysicalchemistrya,2001,105:6757-6764.
|
| [7] | radoviclr,bockrathb.onthechemicalnatureofgrapheneedges:originofstabilityandpotentialformagnetismincarbonmaterials[j].journaloftheamericanchemicalsociety,2005,127(16):5917-5927.
|
| [8] | liuj,quwq,yuanjz,etal.theoreticalstudiesofpropertiesandreactionsinvolvingmercuryspeciespresentincombustionfluegas[j].energy&fuels,2010,24(1):117-122.
|
| [9] | 陈俊杰,任建莉,钟英杰,等.活性炭纤维吸附汞的量子化学研究[j].动力工程学报,2010,30(12):960-965.chenjunjie,renjianli,zhongyingjie,etal.quantumchemistrystudyofmercuryadsorptionbyactivatedcarbonfiber[j].journalofchinesesocietyofpowerengineering,2010,30(12):960-965.
|
| [10] | 黄华存,叶代启,黄碧纯.acf表面改性及其脱除氮氧化物的研究进展[j].合成纤维工业,2006,29(6):40-44.huanghuacun,yedaiqi,huangbichun.researchprogressinacfsurfacemodificationandnitrogenoxideremoval[j].chinasyntheticfiberindustry,2006,29(6):40-44.
|
| [11] | 罗锦英,罗津晶,黄华伟,等.改性活性炭吸附气态汞的试验研究[j].中国电机工程学报,2009,35(29):77-82.luojinying,luojinjing,huanghuawei,etal.experimentalstudyonmodifiedactivatedcarbonsforelementalmercuryadsorption[j].proceedingsofthecsee,2009,35(29):77-82.
|
| [12] | liuj,quwq,sangw,etal.effectofso2onmercurybindingoncarbonaceoussurfaces[j].chemicalengineeringjournal,2012,184:163-167.
|
| [13] | 任建莉,胡艳军,沈彩琴,等.烟气成分no和hcl影响活性炭纤维吸附单质汞的量子化学计算[j].动力工程学报,2014(6):487-494.renjianli,huyanjun,shencaiqin,etal.effectofnoandhclcomponentsinfluegasonthemercuryadsorptionbyactivatedcarbonfiber[j].journalofchinesesocietyofpowerengineering,2014(6):487-494.
|
| [14] | lus,randb,bartlekd.preparationofnoveloxidationresistantcarbon-siliconfibers[j].newcarbonmaterials,1998,13(3):1-6.
|
| [15] | chenn,yangrt.abinitiomolecularorbitalcalculationongraphite:selectionofmolecularsystemandmodelchemistry[j].carbon,1998,36(7/8):1061-1070.
|
| [16] | huqk,wuqh,sung,etal.first-principlesstudyofatomicoxygenadsorptiononboron-substitutedgraphite[j].surfacescience,2008,602(1):37-45.
|
| [17] | yangfh,yangrt.abinitiomolecularorbitalstudyofadsorptionofatomichydrogenongraphite:insightintohydrogenstorageincarbonnanotubes[j].carbon,2002,40:437-444.
|
| [18] | olsones,laumbjd,bensonsa,etal.animprovedmodelforfluegas-mercuryinteractionsonactivatedcarbons[c]//proceedingsofmegasymposiumandair&wastemanagementassociation'sspecialtyconference.2003.
|
| [19] | liyh,leecw,gullettbk.importanceofactivatedcarbon'soxygensurfacefunctionalgroupsonelementalmercuryadsorption[j].fuel,2003,82(4):451-457.
|
| [20] | 孟冠华,李爱民,张全兴.活性炭的表面含氧官能团及其对吸附影响的研究进展[j].离子交换与吸附,2007,23(1):88-94.mengguanhua,liaimin,zhangquanxing.studiesontheoxygen-containinggroupsofactivatedcarbonandtheireffectsontheadsorptioncharacter[j].ionexchangeandadsorption,2007,23(1):88-94.
|
Full-Text
comments powered by
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|
