|
OALib Journal期刊
ISSN: 2333-9721
费用：99美元
|
|
|
|
h2s在清洁和羟基化tio2-b(100)表面吸附的密度泛函理论研究
DOI: 10.3969/j.issn.1671-7627.2015.03.021, PP. 114-119
Keywords: h2s,tio2,吸附,表面羟基,密度泛函理论
Abstract:
采用密度泛函理论(dft)研究h2s分子在清洁和羟基化的tio2-b(100)表面的吸附行为,同时考察表面羟基对h2s吸附的影响。结果表明:h2s分子优先吸附在tio2-b(100)表面的五配位ti上(ti5c)。当tio2-b(100)表面被部分羟基化时,无论端羟基还是桥羟基都对h2s的吸附有增强作用,这是由于表面羟基与h2s之间形成了氢键;当tio2-b(100)表面完全被羟基覆盖时,h2s的吸附会受到削弱。
| [1] | umebayashit,yamakit,itohh,etal.bandgapnarrowingoftitaniumdioxidebysulfurdoping[j].appliedphysicsletters,2002,81(3):454-456.
|
| [2] | porev,ritalam,leskelam,etal.h2smodifiedatomiclayerdepositionprocessforphotocatalytictio2thinfilms[j].journalofmaterialschemistry,2007,17(14):1361-1371.
|
| [3] | brucepg,scrosatib,tarasconjm.nanomaterialsforrechargeablelithiumbatteries[j].angewandtechemie:internationaledition,2008,47(16):2930-2946.
|
| [4] | armstrongar,armstrongg,canalesj,etal.tio2-bnanowires[j].angewandtechemie:internationaledition,2004,43(17):2286-2288.
|
| [5] | baiy,liw,liuc,etal.stabilityofptnanoparticlesandenhancedphotocatalyticperformanceinmesoporouspt-(anatase/tio2(b))nanoarchitecture[j].journalofmaterialschemistry,2009,19(38):7055-7061.
|
| [6] | guox,liuw,fangw,etal.dftstudyofcoverage-dependedadsorptionofnh3ontio2-b(100)surface[j].physicalchemistrychemicalphysics,2012,14(48):16618-16625.
|
| [7] | liuw,wangj,guox,etal.dissociationofmethanolonhydroxylatedtio2-b(100)surface:insightsfromfirstprincipledftcalculation[j].catalysistoday,2011,165(1):32-40.
|
| [8] | fangw,liuw,guox,etal.theoreticalinvestigationofcoadsorptiononcleanandhydroxylatedtio2-b(100)surfaces[j].journalofphysicalchemistryc,2011,115(17):8622-8629.
|
| [9] | liuw,wangj,liw,etal.ashortcutforevaluatingactivitiesoftio2facets:waterdissociativechemisorptionontio2-b(100)and(001)[j].physicalchemistrychemicalphysics,2010,12(31):8721-8727.
|
| [10] | huangw,chenh,linmc.densityfunctionaltheorystudyoftheadsorptionandreactionofh2sontio2rutile(110)andanatase(101)surfaces[j].journalofphysicalchemistryc,2009,113(47):20411-20420.
|
| [11] | arrouvelc,toulhoath,breyssem,etal.effectsofp-h2o,p-h2s,p-h2onthesurfacepropertiesofanatase-tio2andgamma-al2o3:adftstudy[j].journalofcatalysis,2004,226(2):260-272.
|
| [12] | benyahiam,lemoignof,beuviert,etal.updatedreferencesforthestructural,electronic,andvibrationalpropertiesoftio2(b)bulkusingfirst-principlesdensityfunctionaltheorycalculations[j].journalofchemicalphysics,2009,130(20):20450101-20450111.
|
| [13] | shiellrc,huxk,huqj,etal.adeterminationofthebonddissociationenergy(d0(h—sh)):thresholdion-pairproductionspectroscopy(tipps)ofatriatomicmolecule[j].journalofphysicalchemistrya,2000,104(19):4339-4342.
|
| [14] | sunh,baiy,chengy,etal.preparationandcharacterizationofvisible-light-drivencarbon-sulfur-codopedtio2photocatalysts[j].industrial&engineeringchemistryresearch,2006,45(14):4971-4976.
|
| [15] | brauna,akuratik,fortunatog,etal.nitrogendopingoftio2photocatalystformsasecondegstateintheoxygen1snexafspre-edge[j].journalofphysicalchemistryc,2010,114(1):516-519.
|
| [16] | kobayashim,petrykinvv,kakihanam.one-stepsynthesisoftio2(b)nanoparticlesfromawater-solubletitaniumcomplex[j].chemistryofmaterials,2007,19(22):5373-5376.
|
| [17] | szczepankiewiczsh,colussiaj,hoffmannmr.infraredspectraofphotoinducedspeciesonhydroxylatedtitaniasurfaces[j].journalofphysicalchemistryb,2000,104(42):9842-9850.
|
| [18] | fujishimaa,zhangx,trykda.tio2photocatalysisandrelatedsurfacephenomena[j].surfacesciencereports,2008,63(12):515-582.
|
Full-Text
|
|
Contact Us
service@oalib.com QQ:3279437679 
WhatsApp +8615387084133
|
|
