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2018年
110.C.Guo,T.Zhang,M.Niu,S.F.Cao,S.X.Wei,Z.J.Wang,W.Y.Guo,X.Q.Lu*,C.-M.L.Wu.ImpactofDiverseActiveSitesonMoS2Catalyst:CompetitiononActiveSiteFormationandSelectivityofThiopheneHydrodesulfurizationReaction,J.Mol.Catal.AChem.,2018,Inpress.
109.Z.H.Wu,S.X.Wei,M.H.Wang,S.N.Zhou,J.H.Wang,Z.J.Wang⁎,W.Y.Guo,X.Q.Lu*.CO2CaptureandSeparationoverN2andCH4inNanoporousMFM-300(In,Al,Ga,andIn-3n):InsightfromGCMCSimulations.J.CO2Util.,2018,28,145–151.
108.Y.L.Chen,J.T.Zhang,P.Guo,H.J.Liu,Z.J.Wang,M.Liu,T.Zhang,S.T.Wang,Y.Zhou,X.Q.Lu,J.Zhang.CoupledheterostructureofMo-Feselenidenanosheetssupportedoncarbonpaperasanintegratedelectrocatalystforefficienthydrogenevolution,ACSAppl.Mater.Interfaces,2018,27787–27794.(一区top)
107.Y.J.Xiao,X.Q.Lu,S.P.Ng;C.-M.L.Wu.TrivacancyandStone-WalesDefectedSiliceneforAdsorptionofSmallGasMolecules.Comput.Mater.Sci.,2018,154,276–283.
106.H.J.Liu,S.Zhang,Y.L.Chen,J.T.Zhang,P.Guo,M.Liu,X.Q.Lu,J.Zhang,Z.J.Wang.RationaldesignofTiO2@Nitrogen-dopedcarboncoaxialnanotubesasanodeforadvancedlithiumionbatteries.Appl.Surf.Sci.,2018,458,1018–1025.
105.M.H.Wang,S.X.Wei,Z.H.Wu,S.N.Zhou,Z.J.Wang,*J.H.Wang,X.Q.Lu*.Alkylaminefunctionalizedtriphenylamine-basedcovalentorganicframeworksforhigh-efficiencyCO2captureandseparationoverN2.Mater.Lett.,2018,230,28–31.
104.N.Wang,J.Wang,J.H.Hu,X.Q.Lu,*J.Sun,F.Shi,Z.H.Liu,Z.B.Lei,R.B.Jiang.Designofpalladium-dopedg-C3N4forenhancedphotocatalyticactivitytowardshydrogenevolutionreaction,ACSAppl.EnergyMater.,2018,1,2866–2873.
103.X.F.Liu,S.X.Wei,S.N.Zhou,Z.H.Wu,M.H.Wang,Z.J.Wang,*J.H.Wang,X.Q.Lu*.Li-modifiednanoporouscarbonsforhigh-performanceadsorptionandseparationofCO2overN2:acombinedDFTandGCMCcomputationalstudy.J.CO2Util.,2018,26,588–594.
102.F.Zhang,R.Zhang,X.Z.Liang,K.P.Guo,Z.X.Han,X.Q.Lu,J.J.Xie,J.Li,D.Li,X.Tian.1,3-Indanedionefunctionalizedfluoreneluminophores:Negativesolvatochromism,nanostructure-morphologydeterminedAIEandmechanoresponsiveluminescenceturn-on,DyesPigments,2018,155,225–232.
101.S.X.Wei,S.N.Zhou,Z.H.Wu,M.H.Wang,Z.J.Wang,*W.Y.Guo,X.Q.Lu.*Porousgraphenemembranesforhigh-efficiencyheliumseparationandhydrogenpurification.Appl.Surf.Sci.,2018,441,631–638.
100.Z.J.Wang,M.Liu,J.Du,G.J.Wei,Y.Lin,S.X.Wei,X.Q.Lu,*J.Zhang.Afacileco-precipitationsynthesisofrobustFeCophosphateelectrocatalystsforefficientoxygenevolution,ElectrochimicaActa,2018,264,244–250.(一区top)
99.M.Wu,J.Li,R.Q.Zhang,X.Tian,Z.X.Han,X.Q.Lu,K.P.Guo,Z.K.Liu,Z.Q.Wang.SynthesisandPropertiesofDithiafulvenylFunctionalizedSpiro[fluorene-9,9′-xanthene]Molecules,Org.Lett.2018,20,780–783.(一区top)
98.S.X.Wei,Z.H.Wu,X.Q.Lu.*Theoreticalstudyontheedge-functionalizationeffectonnanoporouscarbonsforadsorptioncapacityandselectivityofCO2overN2.IOPConferenceSeries:MaterialsScienceandEngineering,2018,284,012015.
97.T.Zhang,C.Guo,S.X.Wei,Z.H.Wu,Z.X.Han,X.Q.Lu,*InvestigationonCH3SHDesulfurizationMechanismattheEdgesiteofCo-dopedMoS2Cluster,ActaChim.Sinica,2018,76,62–67.
2017年
96.C.Guo,S.X.Wei,S.N.Zhou,T.Zhang,Z.J.Wang,S.P.Ng,X.Q.Lu,*C.-M.L.Wu,W.Y.Guo.InitialReductionofCO2onPd-,Ru-,andCu-DopedCeO2(111)Surfaces:EffectsofSurfaceModificationonCatalyticActivityandSelectivity.ACSAppl.Mater.Interfaces,2017,9,26107–26117.(一区top)
95.S.N.Zhou,C.Guo,Z.H.Wu,M.H.Wang,Z.J.Wang,S.X.Wei,S.R.Li,X.Q.Lu,*Edge-functionalizednanoporouscarbonsforhighadsorptioncapacityandselectivityofCO2overN2,Appl.Surf.Sci.,2017,410,259–266.
94.Y.Q.Lei,X.Q.Lu*.Thedecisiveeffectofinterfacestatesonthephotocatalyticactivityofthesilver(I)oxide/titaniumdioxideheterojunction,J.ColloidInterf.Sci.,2017,492,167–175.
93.X.Z.Liang,C.Wang,M.Wu,Y.ZWu,F.Zhang,Z.XHan,X.Q.Lu,K.PGuo,Y.M.Zhao,Effectsofcoremoietyandsubstitutedpositionsinphenothiazine-basedholetransportingmaterialstowardshighthermalstabilityandgoodholemobility.Tetrahedron,2017,73,7115–7121.
92.M.Liu,X.Q.Lu,C.Guo,Z.J.Wang,Y.P.Li,YanLin,Y.Zhou,S.T.Wang,J.Zhang,ArchitectingmesoporousN-dopedgraphiticcarbonframeworkencapsulatingCoTe2asefficientoxygenevolutionelectrocatalyst,ACSAppl.Mater.Interfaces,2017,9,36146–36153.(一区top)
91.W.T.Wu,Q.G.Zhang,X.K.Wang,C.C.Han,X.D.Shao,Y.X.Wang,J.L.Liu,Z.T.Li,X.Q.Lu,M.B.Wu.EnhancingselectivephotooxidationthroughCo-Nxdopedcarbonmaterialsassingletoxygenphotosensitizer.ACSCatal.2017,7267–7273.(一区top)
90.Y.Dang,L.M.Zhao,X.Q.Lu,J.Xu,P.P.Sang,S.Guo,H.Y.Zhu，W.Y.Guo.MolecularsimulationofCO2/CH4adsorptioninbrowncoal:Effectofoxygen-,nitrogen-,andsulfur-containingfunctionalgroups.Appl.Surf.Sci.,2017,423,33–42.
89.S.-P.Ng,G.Y.Qiu,N.Ding,X.Q.Lu,C.-M.L.Wu.Label-freedetectionof3-nitro-l-tyrosinewithnickel-dopedgraphenelocalizedsurfaceplasmonresonancebiosensor.Biosens.Bioelectron.,2017,89,468–476.(一区top)
88.Y.H.Guo,X.Q.Lu,G.X.Li,L.M.Zhao,S.X.Wei,W.Y.Guo.Theoreticaldesignofpush-pullporphyrindyeswithπ-bridgemodificationfordye-sensitizedsolarcells,J.Photoch.andPhotobio.A:Chem.,2017,332,232–240.
87.J.Cheng,F.Zhang,K.Li,J.Li,X.Q.Lu,J.X.Zheng,K.P.Guo,S.H.Yang,Q.C.Dong.AplanardithiafulvenebasedsensitizerformingJ-aggregatesonTiO2photoanodetoenhancetheperformanceofdye-sensitizedsolarcells.DyesPigments,2017,136,97–103.
86.K.P.Guo,F.Zhang,S.Guo,K.Li,X.Q.Lu,J.Li,H.Wang,J.Cheng,Q.Zhao.Achievingred/near-infraredmechanoresponsiveluminescenceturn-on:mechanicallydisturbedmetastablenanostructuresinorganicsolid.Chem.Commun.,2017,53,1309–1312.(一区top)
85.X.Z.Liang,K.X.Wang,R.Q.Zhang,K.Li,X.Q.Lu,K.P.Guo,H.Wang,Y.Q.Miao,H.X.Xu,Z.Q.Wang.Tetra-carbazolesubstitutedspiro[fluorene-9,9‘-xanthene]-basedhole-transportingmaterialswithhighthermalstabilityandmobilityforefficientOLEDs.DyesPigments,2017,139,764–771.
84.J.Cheng,Y.X.Cao,X.Z.Liang,J.X.Zheng,F.Zhang,S.X.Wei,X.Q.Lu,S.H.Yang,Dithiafulvene-basedorganicsensitizersusingpyridineastheacceptorfordye-sensitizedsolarcells.Mater.Chem.Phys.,2017,192,349–355.
83.G.X.Li,H.Y.Zhu,L.M.Zhao,W.Y.Guo,X.Q.Lu,H.F.Ma,Y.C.Yu,MechanisticInsightintoH2SAdsorptionandDissociationonMoP(010):ADensityFunctionalInvestigation,Adv.Mater.Res.,2017,1142,300–305.
2016年
82.X.Q.Lu,*Z.G.Deng,C.Guo,W.L.Wang,S.X.Wei,S.-P.Ng,X.F.Chen,N.Ding,W.Y.Guo,C.-M.L.Wu.MethanoloxidationonPt3Sn(111)fordirectmethanolfuelcells:methanoldecomposition.ACSAppl.Mater.Interfaces,2016,8,12194–12204.(一区top)
81.X.Q.Lu,*Z.G.Zhao,K.Li,Z.X.Han,S.X.Wei,C.Guo,S.N.Zhou,Z.H.Wu,W.Y.Guo,C.-M.L.Wu.First-principlesinsightintophotoelectronicpropertiesofGe-basedperovskites,RSCAdv.,2016,6,86976-86981.
80.X.Q.Lu,*Y.Shao,K.Li,Z.G.Zhao,S.X.Wei,W.Y.Guo.RoleoffunctionalizedacceptorsinheterolepticbipyridylCu(I)complexesfordye-sensitizedsolarcells.Electron.Mater.Lett.,2016,12,589–595.
79.X.Q.Lu,*Z.G.Zhao,K.Li,S.X.Wei,Y.Y.Qu,Y.Q.Niu,X.F.Liu.First-principlesinvestigationonstructuralandphotoelectronicpropertiesofmixedperovskitesCH3NH3PbxSn1-xI3.ActaPhys.-Chim.Sin.,2016,32,1439–1445.
78.X.Q.Lu,*W.L.Wang,Z.G.Deng,H.Y.Zhu,S.X.Wei,S.-P.Ng,W.Y.Guo,C.-M.L.Wu.MethanoloxidationonRu(0001)fordirectmethanolfuelcell:Analysisofcompetitivereactionmechanism.RSCAdv.,2016,6,1729–1737.
77.Y.Q.Lei,X.Q.Lu*.ReversingthephotocatalyticactivityordersofanataseTiO2facetsbysurfacetreatment,ChemistrySelect,2016,1,5838-5841.
76.Z.G.Zhao,X.Q.Lu*,K.Li,S.X.Wei,X.F.Liu,K.Niu,W.Y.Guo.First-PrinciplesTheoryInvestigationonStructuralandPhotoelectronicPropertiesofPerovskites:TrigonalversusHexagonalHC(NH2)2PbI3.ActaChim.Sinica,2016,74,1003-1008.
75.S.N.Zhou,X.Q.Lu,*Z.H.Wu,D.LJin,C.Guo,M.H.Wang;S.X.Wei.DiffusionandseparationofCH4/N2inpillaredgraphenenanomaterials:amoleculardynamicsinvestigation,Chem.Phys.Lett.,2016,660,272–276.
74.Z.G.Zhao,Y.Q.Niu,Y.Zhao,Q.H.Song,L.Xin,X.Q.Lu.*First-principlestheoryinvestigationonstructuralandphotoelectronicpropertiesofformamidiniumleadhalideperovskites.ActaChim.Sinica,2016,74,689–693.
73.S.X.Wei,Y.Shao,X.F.Shi,X.Q.Lu,*K.Li,Z.G.Zhao,C.Guo,H.Y.Zhu,W.Y.Guo.HeterolepticCu(I)complexesintegratingfunctionalizedchromophoresfordye-sensitizedsolarcells:anin-depthanalysisofelectronicstructure,spectrum,excitation,andintramolecularelectrontransfer.Org.Electron.,2016,29,142–150.
72.S.X.Wei,K.Li,X.Q.Lu,*Z.G.Zhao,Y.Shao,Y.Dang,S.R.Li,W.Y.Guo.TheoreticalinsightintoelectronicstructureandoptoelectronicpropertiesofheterolepticCu(I)-basedcomplexesfordye-sensitizedsolarcells.Mater.Chem.Phys.,2016,173,139–145.
71.S.R.Li,X.Q.Lu,*H.Y.Zhu,W.Y.Guo.MechanismofC-NBondCleavageinAnilineonMoP(001)Surface.ActaPhys.-Chim.Sin.,2016,32,465–473.
70.G.X.Li,H.Y.Zhu,L.M.Zhao,W.Y.Guo,H.F.Ma,Y.C.Yu,X.Q.Lu,Y.J.Liu,ThiophenehydrodesulfurizationoncleanandsulfurcoveredMoP(001):Theoreticalsurveyofthepositiveeffectofsulfurdepositiononthecatalyticperformance.J.Phys.Chem.C.,2016,120,23009–23023.
69.J.H.Hu,W.Y.Guo,X.Q.Lu,H.Y.Zhu,F.Shi,J.Q.Yan,R.B.Jiang.UnravelingthemechanismoftheZn-improvedcatalyticactivityofPd-basedcatalystsforwater-gasshiftreaction.J.Phys.Chem.C.,2016,120,20181–20191.
68.G.W.Yang,F.Z.Zhao,B.He,W.Y.Guo,X.Q.Lu,Q.Z.Xue,Aprototypeofthree-dimensionaltransparentcurrentcollectorwithenhancedchargecollection.OptoelectronicsAdv.Mater.–RapidCommun.,2016,10,405–409.
67.Y.J.Liu,W.Y.Guo,X.Q.Lu,W.Gao,G.X.Li,Y.H.Guo,J.Zhu,L.Z.Hao.DensityfunctionaltheorystudyofhydrogenationofStoH2SonPt–Pdalloysurfaces.RSCAdv.,2016,6,6289–6299.
66.Y.H.Chi,L.M.Zhao,X.Q.Lu,C.H.An,W.Y.Guo,C.-M.L.Wu.EffectofAlloyingontheStabilitiesandCatalyticpropertiesofAg-AuBimetallicSubnanoclusters:ATheoreticalInvestigation.J.Mater.Sci.,2016,51,5046–5060.
65.Y.H.Chi,L.M.Zhao,X.Q.Lu,C.H.An,W.Y.Guo,C.-M.L.Wu.EffectofAlloyingontheStabilitiesandCatalyticpropertiesofPt-AuBimetallicSubnanoclusters:ATheoreticalInvestigation.J.Nanopart.Res.,2016,18,1–12.
2015年
64.X.Q.Lu,D.L.Jin,S.X.Wei,Z.J.Wang,C.H.An,W.Y.Guo.StrategiestoenhanceCO2captureandseparationbasedontheengineeringadsorbentmaterials.J.Mater.Chem.A,2015,3,12118–12132.(一区top)
63.X.Q.Lu,*D.L.Jin,S.X.Wei,M.M.Zhang,Q.Zhu,X.F.Shi,Z.G.Deng,W.Y.Guo,W.Z.Shen.CompetitiveadsorptionofbinaryCO2-CH4mixtureinnanoporouscarbons:effectofedge-functionalization.Nanoscale,2015,7,1002–1012.(一区top)
62.X.Q.Lu,*Y.Shao,S.X.Wei,Z.G.Zhao,K.Li,C.Guo,W.L.Wang,M.M.Zhang,W.Y.Guo.Effectoffunctionalizedπ-bridgeonporphyrinsensitizersfordye-sensitizedsolarcells:anin-depthanalysisofelectronicstructure,spectrum,excitation,andintramolecularelectrontransfer.J.Mater.Chem.C,2015,3,10129–10139.(一区top)
61.X.Q.Lu,*Z.G.Deng,S.X.Wei,Q.Zhu,W.L.Wang,W.Y.Guo,C.-M.L.Wu.COtoleranceofPt3Sn(111)catalystinethanoldecomposition.Catal.Sci.Technol.,2015,5,3246–3258.
60.X.Q.Lu,*M.M.Zhang,D.L.Jin,Y.Dang,S.N.Zhou,S.X.Wei,H.Y.Zhu,L.M.Zhao.CompetitiveadsorptionofCO2/CH4inporousboronnitridenanometerials.Mater.Lett.,2015,161,545–548.
59.X.Q.Lu,*W.L.Wang,S.X.Wei,C.Guo,Y.Shao,M.M.Zhang,Z.G.Deng,H.Y.Zhu,W.Y.Guo.InitialreductionofCO2onperfectandO-defectiveCeO2(111)surfaces:towardsCOorCOOH?RSCAdv.,2015,5,97528–97535.
58.Z.G.Deng,Y.Q.Lei,X.Q.Lu,*W.L.Wang,H.Y.Zhu,S.-P.Ng,W.Y.Guo,C.-M.L.Wu.HydrodenitrogenationofpyridineonMoP(010):Competitionbetweenhydrogenationanddenitrification.Inorg.Chim.Acta,2015,435,30–37.
57.Y.Shao,X.Q.Lu,*K.Li,Z.G.Zhao,X.F.Shi,D.L.Jin,H.Y.Zhu,G.W.Yang,W.Y.Guo.Theoreticalinsightintophoto-inducedintramolecularelectrontransferinheterodinuclearRu(II)−Co(III)complexes.Mater.Chem.Phys.,2015,162,6–10.
56.K.P.Guo,Z.X.Gao,J.Cheng,Y.Shao,X.Q.Lu,*H.Wang.Linearthiophene-containingπ-conjugatedaldehydeswithaggregation-inducedemissioinforbuildingsolidredluminophors.Dyespigments,2015,115,166–171.
55.S.X.Wei,X.F.Shi,X.Q.Lu,*Y.Shao,D.L.Jin,Z.G.Deng,Z.G.Zhao,K.Li,W.Y.Guo.Cu(I)-basedsensitizersfeaturing6,6′-dimethyl-4,4′-dicarboxylate-2,2′-bipyridinewithfunctionalized2,9-dimethyl-1,10-phenanthrolineligands:Astructural,electronicandspectralinvestigation.Sci.Adv.Mater.,2015,7,1361–1367.
54.L.M.Zhao,S.P.Wang,Q.Y.Ding,W.B.Xu,P.P.Sang,Y.H.Chi,X.Q.Lu,W.Y.Guo.TheoxidationofmethanolonPtRu(111):Aperiodicdensityfunctionaltheoryinvestigation.J.Phys.Chem.C,2015,119,20389–20400.
53.Y.H.Chi,L.M.Zhao,X.Q.Lu,C.H.An,W.Y.Guo,Y.QLiu,C.-M.L.Wu.EffectsofsubnanometersilverclustersontheAgBr(110)photocatalystsurface:atheoreticalinvestigation.Catal.Sci.Technol.2015,5,4821–4829.
52.L.M.Zhao,Q.Y.Ding,W.B.Xu,P.P.Sang,X.L.He,Z.M.Shi,Y.H.Chi,X.Q.Lu,W.Y.Guo.TheligandeffectontheselectiveC–HversusC–CbondactivationofpropanebyNiBr+:atheoreticalstudy.Theor.Chem.Acc.2015,134,1–13.
51.H.F.Wang,L.M.Zhao,W.B.Xu,S.P.Wang,Q.Y.Ding,X.Q.Lu,W.Y.Guo.ThepropertiesofthebondingbetweenCOandZIF8structures:adensityfunctionaltheorystudy.Theor.Chem.Acc.2015,134,1–9.
2014年
50.D.L.Jin,X.Q.Lu,*M.M.Zhang,S.X.Wei,Q.Zhu,X.F.Shi,Y.Shao,W.L.Wang,W.Y.Guo.AdsorptionbehaviourofCH4onmicroporouscarbons:Effectofsurfaceheterogeneity.Phys.Chem.Chem.Phys.,2014,16,11037–11046.
49.Z.G.Deng,X.Q.Lu,*Z.Q.Wen,S.X.Wei,Q.Zhu,D.L.Jin,X.F.Shi,W.Y.Guo.DecompositionmechanismofmethylaminetohydrogencyanideonPt(111):SelectivityoftheC–H,N–HandC–Nbondscissions.RSCAdv.,2014,4,12266–12274.
48.S.X.Wei,X.Q.Lu,*X.F.Shi,Z.G.Deng,Y.Shao,L.M.Zhao,W.Y.Guo,C.-M.L.Wu,Theoreticalinsightintoorganicdyesincorporatingtriphenylamine-baseddonorsandbinaryπ-conjugatedbridgesfordye-sensitizedsolarcells.Int.J.Photoenergy,2014,art.no.280196.
47.X.F.Shi,X.Q.Lu,*Y.Shao,S.X.Wei,Q.Zhu,D.L.Jin,Z.G.Deng,W.Y.Guo.Theoreticalinvestigationonnovelporphyrindyeswithfunctionalizedbridgeanddonorgroupsfordye-sensitizedsolarcells.Sci.Adv.Mater.,2014,6,2595–2602.
46.S.-P.Ng,X.Q.Lu,N.Ding,C.-M.L.Wu,C.-S.Lee.Plasmonicenhanceddye-sensitizedsolarcellswithself-assemblygold-TiO2@core–shellnanoislands.SolarEnergy,2014,99,115–125.
45.K.P.Guo,J.L.Yang,X.F.Shi,X.Q.Lu,J.Cheng,Y.L.Wu,Y.Guo,H.Wang,Aπ-extendedtetrathiafulvenederivative:Synthesisandphotoluminescenceproperties.Mater.Chem.Phys.,2014,146,193–197.
44.Y.H.Chi,L.M.Zhao,X.Q.Lu,W.Y.Guo,Y.Q.Liu,C.-M.L.Wu.EffectsofatomicAgonphotocatalystAgBrsurfaces:Atheoreticalsurvey.RSCAdv.,2014,4,33134–33143.
43.H.Jiang,W.Wang,C.Zhang,X.N.Hu,G.H.Zhong,X.Q.Lu,Y.H.Su.Phasetransitionsofactiniumdihydride:Pressure-inducedchargetransferdrivingeffect.Int.J.HydrogenEnergy,2014,15827–15835.
42.C.C.Miao,G.W.Yang,Z.H.Bu,X.Q.Lu,L.M.Zhao,W.Y.Guo,Q.Z.Xue.PreparationoflargediameterandlowdensityZnSmicrotubearraysviaasacrificialtemplatemethod.Mater.Lett.,2014,115,140–143.
2013年
41.X.Q.Lu,*Z.G.Deng,K.-S.Chau,L.F.Li,Z.Q.Wen,W.Y.Guo,C.-M.L.Wu.Mechanisticinsightintocatalyticoxidationofammoniaonclean,O-andOH-assistedIr(1 1 1)surfaces.ChemCatChem,2013,5,1832–1841.
40.X.Q.Lu,K-S.Chau,S.X.Wei,Z.G.Deng,N.Ding,L.M.Zhao,C.-M.L.Wu,W.Y.Guo.TheoreticalinsightintothespectralcharacteristicsofFe(II)-basedcomplexesfordye-sensitizedsolarcells:Functionalizedbipyridylchromophores.J.Organomet.Chem.,2013,741-742,168–175.
39.Z.G.Deng,X.Q.Lu,*Z.Q.Wen,S.X.Wei,Y.J.Liu,D.L.Fu,L.M.Zhao,W.Y.Guo.MechanisticinsightintothehydrazinedecompositiononRh(111):Effectofreactionintermediateoncatalyticactivity.Phys.Chem.Chem.Phys.,2013,15,16172–16182.
38.W.Y.Guo,M.Li,X.Q.Lu,*H.Y.Zhu,Y.Li,S.R.Li,L.M.Zhao.EthanoldecompositiononaPd(110)surface:adensityfunctionaltheoryinvestigation.DaltonTrans.,2013,42,2309–2318.
37.F.Y.Zhang,L.M.Zhao,H.G.Sui,X.Q.Lu,G.W.Yang,Y.H.Guo,W.Y.Guo,Q.T.Fu.ReactivityofethanolwithgroundstateNi+(2D)inthegasphase:Adensityfunctionalstudy.Comput.Theor.Chem.,2013,1023,29–37.
36.L.M.Zhao,M.Tan,J.Chen,Q.Y.Ding,X.Q.Lu,Y.H.Chi,G.W.Yang,W.Y.Guo,Q.T.Fu.TheCompetitiveO−HversusC−HbondactivationofethanolandmethanolbyVO2+ingas-phase:ADFTstudy.J.Phys.Chem.A,2013,117,5161–5170.
35.J.Chen,L.Y.Jia,L.M.Zhao,X.Q.Lu,W.Y.Guo,J.J.Weng,F.Qi.Analysisofpetroleumaromaticsbylaser-inducedacousticdesorption/tunablesynchrotronvacuumultravioletphotoionizationmassspectrometry.EnergyFuels,2013,27,2010–2017.
2012年
34.X.Q.Lu,*L.Liu,Y.Li,W.Y.Guo,L.M.Zhao,H.H.Shan.TheoreticalanalysisofconversionmechanismofacetylenetoethylidyneonPt(111).Phys.Chem.Chem.Phys.,2012,14,5642–5650.
33.H.Y.Zhu,X.Q.Lu,*W.Y.Guo,L.F.Li,L.M.Zhao,H.H.Shan.TheoreticalinsightintothedesulfurizationofthiopheneonPt(110):Adensityfunctionalinvestigation.J.Mol.Catal.AChem.,2012,363–364,18–25.
32.S.R.Li,X.Q.Lu,*W.Y.Guo,H.Y.Zhu,M.Li,L.M.Zhao,Y.Li,H.H.Shan.FormaldehydeoxidationonthePt/TiO2(101)surface:ADFTinvestigation.J.Organomet.Chem.,2012,704,38–48.
31.K.P.Guo,K.Y.Yan,X.Q.Lu,Y.C.Qiu,Z.K.Liu,J.W.Sun,F.Yan,W.Y.Guo,S.H.Yang.Dithiafulvenylunitasanewdonorforhigh-efficiencydye-sensitizedsolarcells:Synthesisanddemonstrationofafamilyofmetal-freeorganicsensitizers.Org.Lett.,2012,14,2214–2217.(一区top)
30.L.M.Zhao,X.Q.Lu,Y.Y.Li,J.Chen,W.Y.Guo.Onthegas-phaseCo+-mediatedoxidationofethanebyN2O:Amechanisticstudy.J.Phys.Chem.A,2012,116,3282–3289.
29.N.Ding,X.F.Chen,C.-M.L.Wu.,X.Q.Lu.Computationalinvestigationontheeffectofgrapheneoxidesheetsasnanofillersinpoly(vinylalcohol)/grapheneoxidecomposites.J.Phys.Chem.C,2012,116,22532–22538.
28.N.Ding,X.Q.Lu,C.-M.L.Wu.Nitratedtyrosineadsorptiononmetal-dopedgraphene:ADFTstudy.Comp.Mater.Sci.,2012,51,141–145.
27.X.F.Chen,H.Zang,X.Wang,J.-G.Cheng,R.-S.Zhao,C.-G.Cheng,X.Q.Lu.Metal-organicframeworkMIL-53(Al)asasolid-phasemicroextractionadsorbentforthedeterminationof16polycyclicaromatichydrocarbonsinwatersamplesbygaschromatography-tandemmassspectrometry.Analyst,2012,137,5411–5419.
26.X.F.Chen,H.Zang,H.-S.Yeung,X.Q.Lu,T.-W.D.Chan.ReactionpathwaysofSc+(3D,1D)andFe+(6D,4F)withacetoneinthegasphase:metalionoxidationandacetonedeethanization.J.MassSpectrom.,2012,47,1518–1525.
25.Y.Li,W.Y.Guo,H.Y.Zhu,L.M.Zhao,S.R.Li,D.L.Fu,X.Q.Lu,H.H.Shan.InitialhydrogenationsofpyridineonMoP(001):Adensityfunctionalstudy.Langmuir,2012,28,3129–3137.
2011年
24.X.Q.Lu,S.X.Wei,C.-M.L.Wu,S.R.Li,W.Y.Guo.CanpolypyridylCu(I)-basedcomplexesprovidepromisingsensitizersfordye-sensitizedsolarcells?AtheoreticalinsightintoCu(I)versusRu(II)sensitizers.J.Phys.Chem.C,2011,115,3753–3761.
23.X.Q.Lu,S.X.Wei,C.-M.L.Wu,W.Y.Guo,L.M.Zhao.Theoreticalcharacterizationofrutheniumcomplexescontainingfunctionalizedbithiopheneligandsfordye-sensitizedsolarcells.J.Organomet.Chem.,2011,696,1632–1639.
22.X.Q.Lu,S.X.Wei,C.-M.L.Wu,N.Ding,S.R.Li,L.M.Zhao,W.Y.Guo.TheoreticalinsightintothespectralcharacteristicsofFe(II)-basedcomplexesfordye-sensitizedsolarcells.PartI:Polypyridylancillaryligands.Int.J.Photoenergy,2011,art.no.316952.
21.Y.Y.Li,W.Y.Guo,L.M.Zhao,Z.C.Liu,X.Q.Lu,H.H.Shan.TheoreticalinvestigationofthereactionofMn+withethyleneoxide.J.Phys.Chem.A,2011,116,512–519.
20.R.B.Jiang,W.Y.Guo,M.Li,H.Y.Zhu,L.M.Zhao,X.Q.Lu,H.H.Shan.MethanoldehydrogenationonRh(111):adensityfunctionalandmicrokineticmodelingstudy.J.MolCatal.A:Chem.,2011,344,99–110.
19.H.Y.Zhu,W.Y.Guo,M.Li,L.M.Zhao,S.R.Li,Y.Li,X.Q.Lu,H.H.Shan.AdsorptionanddesulfurizationofthiopheneanditshydrogenatedderivativesonPt(111):implicationforthemechanismofhydrodesulfurizationovernoblemetalcatalysts.ACSCatal.,2011,1,1498–1510.(一区Top)
18.L.M.Zhao,W.Y.Guo,Z.C.Liu,Y.Y.Li,X.Q.Lu.Theoreticalstudyofthegas-phaseFe+-mediatedoxidationofethanebyN2O.Theor.Chem.Acc.,2011,128,349–358.
2010年及以前
17.X.Q.Lu,S.X.Wei,W.Y.Guo,C.-M.L.Wu.Mechanisticinsightintothegas-phasereactionsofmethylaminewithgroundstateCo+(3F)andNi+(2D).J.Phys.Chem.A,2010,114,12490–12497.
16.X.Q.Lu,C.-M.L.Wu,S.X.Wei,W.Y.Guo.DFT/TD-DFTinvestigationofelectronicstructuresandspectrapropertiesofCu-baseddyesensitizers.J.Phys.Chem.A,2010,114,1178–1184.
15.X.Q.Lu,W.Y.Guo,T.F.Yang,L.M.Zhao,S.C.Du,L.Wang,H.H.Shan.Gas-phasereactionsofCo+withethylamine:Atheoreticalapproachtothereactionmechanismsoftransitionmetalionswithprimaryamines.J.Phys.Chem.A,2008,112,5312–5321.
14.X.Q.Lu,W.Y.Guo,L.M.Zhao,X.F.Chen,Q.T.Fu,Y.Ma.HydrideabstractionofmethylaminewithCu+(1S)inthegasphase:Adensityfunctionaltheorystudy.J.Organomet.Chem.,2007,692,3796–3803.
13.R.B.Jiang,W.Y.Guo,M.Li,X.Q.Lu,J.Y.Yuan,H.H.Shan.DehydrogenationofmethanolonPd(100):comparisonwiththeresultsofPd(111).Phys.Chem.Chem.Phys.,2010,12,7794–7803.
12.M.Li,W.Y.Guo,R.B.Jiang,L.M.Zhao,X.Q.Lu,H.Y.Zhu,D.L.Fu,H.H.Shan.MechanismoftheethyleneconversiontoethylidyneonRh(111):adensityfunctionalinvestigation.J.Phys.Chem.C,2010,114,8440–8448.
11.M.Li,W.Y.Guo,R.B.Jiang,L.M.Zhao,X.Q.Lu,H.Y.Zhu,D.L.Fu,H.H.Shan.DensityfunctionalstudyofethanoldecompositiononRh(111).J.Phys.Chem.C,2010,114,21493–21503.
10.H.Y.Zhu,W.Y.Guo,R.B.Jiang,L.M.Zhao,X.Q.Lu,M.Li,D.L.Fu,H.H.Shan.DecompositionofmethanthiolonPt(111):adensityfunctionalinvestigation.Langmuir,2010,26,12017–12025.
9.L.M.Zhao,Y.Wang,W.Y.Guo,H.H.Shan,X.Q.Lu,T.F.Yang.TheoreticalinvestigationoftheFe+-catalyzedoxidationofacetylenebyN2O.J.Phys.Chem.A,2008,112,5676–5683.
8.L.M.Zhao,Z.C.Liu,W.Y.Guo,X.Q.Lu,X.Q.Lin,H.H.Shan.MechanismsfortheNi+-mediatedoxidationofbenzenetophenolbyN2O.Chem.Phys.Lett.,2008,463,54–59.
7.L.M.Zhao,W.Y.Guo,T.F.Yang,X.Q.Lu.Theoreticalsurveyofthepotentialenergysurfaceofmethylnitrite+Cu+reaction.J.Phys.Chem.A,2007,112,533–541.
6.W.Y.Guo,T.Yuan,X.F.Chen,L.M.Zhao,X.Q.Lu,S.J.Wu.TheoreticalinvestigationofC-HactivationinMg+-CH3X(X=H,NH2andCHO).J.Mol.Struct.–Theochem.,2006,764,177–186.
5.L.M.Zhao,R.R.Zhang,W.Y.Guo,X.Q.Lu.TheoxidationpathwaysofTi+byacetaldehydeinthegasphase:adensityfunctionaltheoryinvestigation.Chem.Phys.Lett.,2006,431,56–61.
4.L.M.Zhao,R.R.Zhang,W.Y.Guo,S.J.Wu,X.Q.Lu.TheoreticalinvestigationofthedecarbonylationofacetaldehydebyFe+andCr+.ChemPhysChem,2006,7,1345–1354.
3.H.C.Liu,Y.H.Hu,S.H.Yang,W.Y.Guo,X.Q.Lu,L.M.Zhao.ExperimentalandcomputationalstudiesofintracomplexreactionsinMg+(primary,secondaryalkylamine)complexesinducedbyphotoexcitationofMg+.Chem.Eur.J.,2005,11,6392–6406.
2.L.M.Zhao,R.R.Zhang,W.Y.Guo,S.J.Wu,X.Q.Lu.DoestheCo+-assisteddecarbonylationofacetaldehydeoccurviaC–CorC–Hactivation?Atheoreticalinvestigationusingdensityfunctionaltheory.Chem.Phys.Lett.,2005,414,28–33.
1.W.Y.Guo,X.Q.Lu,S.Q.Hu,S.H.Yang.AbinitiostudyofhydrideabstractionreactionintheMg+-NH2CH3complex.Chem.Phys.Lett.,2003,381,109–116.
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