个人简历

教育经历
2008.09-2011.08，香港城市大学，材料科学，博士
2005.09-2008.07，中国石油大学（华东），无线电物理，硕士
1998.09-2002.07，聊城大学，物理学，学士

工作经历
2017.01-至今，中国石油大学（华东），教授
2012.01-2016.12，中国石油大学（华东），副教授
2011.09-2011.12，中国石油大学（华东），讲师
2002.07-2005.08，中国石油大学（华东），教师
主讲课程
主讲本科生课程《计算材料学》、《学科前沿知识讲座》及《材料分析与性能检测试验》、《计算材料学实验》等；研究生课程《材料分子设计》等。

指导研究生及博士后
累计指导博士、硕士研究生20余人，毕业生任职于大型国企或去海外知名高校攻读博士学位。
承担项目
1、国家自然科学基金1项
2014.01—2016.12，新型非贵金属染料敏化剂的理论设计与筛选（项目编号21303266），主持，已结题；
2、中国石油科技创新基金3项
2016.06—2019.12，汽柴油加氢催化剂硫化态活性相与脱硫活性构效关系的解析与优化（项目编号2016E-0702），主持，在研；
2016.10—2018.09，甲硫醇/噻吩在二硫化钼/钴钼硫催化剂表面加氢脱硫机理研究（项目编号2016D-5007-0401），主持，在研；
2013.07—2015.06，磷化钼加氢脱硫脱氮机理的理论研究（项目编号2013D-5006-0406），主持，已结题；
3、山东省自然科学基金3项
2017.08—2020.12，新型铜、铁基染料敏化剂光电特性的理论研究（项目编号ZR2017MA024），参与，在研；
2011.12—2014.12，染料敏化太阳能电池关键材料的设计（项目编号ZR2011EMZ002），参与，已结题；
2011.07—2014.07，纳米结构的串叠型太阳能电池的模型设计与性能研究（项目编号ZR2011EMQ003），参与，已结题；
4、山东省优秀中青年科学家科研奖励基金1项
2013.10—2015.10，理论设计新型铜基联吡啶染料敏化剂分子（项目编号BS2013CL031），主持，已结题；
5、中央高校人才建设项目1项
2015.01—2017.12，青年骨干教师建设工程（项目编号14CX02214A），主持，已结题；
6、人工结构及量子调控教育部重点实验室开放课题1项
2014.10—2015.10，染料敏化剂分子光电转换机理研究（项目编号AF0720007），主持，已结题；
7、中央高校自主创新项目4项
2018.01—2020.12，染料敏化太阳能电池关键光电转换材料的分子设计与筛选（项目编号18CX05011A），主持，在研；
2018.01—2020.12，新型COF材料中CO2捕获与分离机理研究（项目编号18CX02042A），参与，在研；
2015.09—2018.09，煤层气与二氧化碳在高阶煤岩中竞争吸附脱附研究（项目编号15CX05050A），主持，已结题；
2013.01—2014.12，理论与实验研究胺分子在铂系金属表面催化分解（项目编号13CX02001A），主持，已结题；
8、校博士科研启动基金1项
2012.12—2015.11，基于多吡啶铜染料敏化剂的理论设计，主持，已结题；
荣誉称号

品行标兵
2016.12

优秀教师
2015.09

优秀青年工作者
2015.05

大学生课外科技活动优秀指导教师
2015.12

学校百优班主任
2013(2012-2013)

学校百优班主任
2014(2013-2014)

学校百优班主任
2015(2014-2015)

专利
授权国家发明专利5项：
（1）鲁效庆,温增强,朱青,邓志刚,邵洋,魏淑贤,郭文跃.一种测试甲醇燃料电池阳极材料活性的方法,2015.07.08,中国,ZL201410119888.0
（2）鲁效庆,邵洋,魏淑贤,朱青,靳栋梁,史晓凡,陈相峰.MIL-101型MOF材料微固相萃取探头及制备方法,2016.06.01,中国,ZL201410125560.X
（3）鲁效庆,朱青,魏淑贤,史晓凡,靳栋梁,邓志刚,郭文跃.一种识别MoP催化剂脱氮活性位的方法,2016.08.03,中国,ZL201410088160.6
（4）鲁效庆,赵兹罡,党勇,李可,朱青,邵洋,魏淑贤.一种筛选高效钙钛矿敏化剂的理论方法,2017.10.24,中国,ZL201510202576.0
（5）鲁效庆,党勇,赵兹罡,李可,张明敏,周赛男,魏淑贤.一种分析CO2/CH4在褐煤中吸附机理的方法,2017.11.28,中国,ZL201510202355.3

研究领域

1）染料敏化太阳能电池研究
能源短缺和环境污染是制约经济和社会可持续发展的难题，如传统能源枯竭、大气土壤破坏及温室气体排放等问题。这些问题将迫使人们通过改变现有的能源结构来解决。通过开发和利用清洁无污染的可再生性新能源—太阳能，是解决能源及环境问题并实现经济和社会可持续发展的重要方向。
本方向主要采用理论与实验结合的方式研究染料敏化太阳能电池，利用量子化学计算、分子动力学等分子模拟技术进行微观机理研究同宏观染料敏化太阳能电池实验结合，设计与表征一系列基于全新非贵金属中心敏化剂和纯有机染料敏化剂。主要研究敏化剂光电转换机理，表征敏化剂的紫外/可见光吸收光谱范围及吸收强度；研究敏化剂电子注入半导体机理，阐明受光激发电子注入半导体方式及注入时间，遴选利于表面吸附、结合力强、电子传输便利的敏化剂吸附基团；研究敏化剂还原再生机理，设计与改进新型敏化剂在电解液中的还原性能。本方向的研究可为开发低成本、高效率、无污染的染料敏化太阳能电池提供理论与实验指导。该研究方向已完成的理论工作包括多吡啶钌敏化剂、非贵金属铜、铁敏化剂分子的理论设计与表征等工作，已有多篇成果已经发表在国际期刊J.Mater.Chem.C、Org.Lett.、J.Phys.Chem.C、Org.Electron.、等。
2）表面催化机理研究
设计高效率、高选择性、绿色环保催化剂是当前热门研究领域绿色化学的支柱之一，但由于催化剂表面反应的复杂性，以及实验条件的局限性，目前对表面催化反应机理还存在许多未知，制约了建立在催化反应基础上的能源工业和整个化学工业的快速发展。因此，系统而深入的理论研究，有助于从原子层面上认清催化剂表面反应机理以及决定其催化活性的本质因素，为相应催化剂设计及加工工艺的改进提供指导。
本方向主要研究直接醇类电池、离子电池、析氢析氧催化剂表面反应机理、表面结构、活性位、抗中毒性等微观机理和性质。采用理论与实验相结合的方法对反应过程进行完整的动力学描述，找出反应活性和选择性的控制步骤，认清表面结构敏感性对反应机理的影响，丰富了表面催化机理的研究手段，为表面催化理论增加了新内容。目前该方向在ACSCataly.、ACSAppl.Mater.Inter.、Catal.Sci.Technol.、ChemCatChem、Langmuir等国际期刊上发表多篇论文。
3）碳捕获及储能材料理论研究
能源储存和温室气体减排面临巨大的挑战。碳基材料及有机金属骨架材料的发展为解决碳捕获及储能问题提供了一种选择。借助于量子化学及分子力学相结合的方法，系统研究这些小分子气体在多孔材料中的吸附行为，有助于设计新型多孔吸附材料，以及深刻认识混合气体在吸附材料中的竞争吸附等。
本方向主要采用密度泛函理论、分子动力学及蒙特卡洛模拟的理论方法，采用Gaussian09、VASP、Materialsstudio、Music及Lammps等软件程序探究H2、CH4、CO、CO2等小分子气体以及它们的混合气体在多孔材料中的吸附行为。具体包括各种多孔材料的孔隙拓扑结构、气体分子与吸附材料稳定性分析、吸附材料的电子结构分析、小分子气体与骨架材料之间的相互作用方式、骨架材料的储存能力评估、吸附/解吸过程中的能源消耗和竞争吸附能力等。目前该方向在J.Mater.Chem.A、Nanoscale、Phys.Chem.Chem.Phys.、J.CO2Util.、Appl.Surf.Sci.等期刊上发表论文。""

近期论文

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.
担任EnergyEnviorn. Sci.、ACSCatal.、Nanoscale、ACSAppl. Mater. Interfaces、J.Mater. Chem. A、J.Mater. Chem. C、J.Phys. Chem. L、Phys.Chem. Chem. Phys.、DaltonTrans.、Langmuir、Catal.Today等20余国际期刊审稿人。