姓名：鲁效庆

系属：材料科学与工程学院材料物理系

学位：博士

职称：教授

专业：材料科学与工程

导师类别：博导

电子邮箱：luxq@upc.edu.cn

通讯地址：山东省青岛市黄岛区长江西路66号

课题组网站：http://nees.sci.upc.edu.cn/

• 研究方向

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。

• 教育经历

2008.09-2011.08，香港城市大学，材料科学，博士

2005.09-2008.07，kaiyun体育登录网页入口（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， kaiyun体育登录网页入口（华东），教授

2012.01-2016.12，kaiyun体育登录网页入口（华东），副教授

2011.09-2011.12，kaiyun体育登录网页入口（华东），讲师

2002.07-2005.08，kaiyun体育登录网页入口（华东），教师

• 学术兼职

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。

• 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

• 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. Impact of Diverse Active Sites on MoS₂Catalyst: Competition on Active Site Formation and Selectivity ofThiophene Hydrodesulfurization Reaction, J.Mol. Catal. A Chem.,2018,In press.

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*.CO₂Capture and Separation over N₂and CH₄in Nanoporous MFM-300(In, Al, Ga, and In-3n): Insight from GCMCSimulations. 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. Coupled heterostructure of Mo-Fe selenide nanosheetssupported on carbon paper as an integrated electrocatalyst forefficient hydrogen evolution,ACS Appl. Mater. Interfaces,2018,27787–27794. (一区top)

107. Y. J.Xiao, X.Q. Lu,S. P. Ng; C.-M. L. Wu. Trivacancy and Stone-Wales DefectedSilicene for Adsorption of Small Gas Molecules.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. Rational design of TiO₂@Nitrogen-dopedcarbon coaxial nanotubes as anode for advanced lithium ionbatteries. 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*.Alkyl amine functionalized triphenylamine-based covalent organicframeworks for high-efficiency CO₂capture and separation over N₂.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. Design ofpalladium-doped g-C₃N₄for enhanced photocatalytic activity towards hydrogen evolutionreaction, ACSAppl. Energy Mater.,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-modified nanoporous carbons for high-performance adsorption andseparation of CO₂over N₂:a combined DFT and GCMC computational study. 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-Indanedione functionalized fluorene luminophores: Negativesolvatochromism, nanostructure-morphology determined AIE andmechanoresponsive luminescence turn-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.*Porous graphenemembranes for high-efficiency helium separation and hydrogenpurification. 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. Afacile co-precipitation synthesis of robust FeCo phosphateelectrocatalysts for efficient oxygen evolution,Electrochimica Acta,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. Synthesis and Properties ofDithiafulvenyl Functionalized Spiro[fluorene-9,9′-xanthene]Molecules, Org.Lett. 2018,20,780–783. (一区top)

98. S. X.Wei, Z. H. Wu, X.Q. Lu.*Theoretical study on the edge-functionalization effect onnanoporous carbons for adsorption capacity and selectivity of CO₂over N₂.IOPConference Series: Materials Science and Engineering,2018,284,012015.

97. T.Zhang, C. Guo, S. X. Wei, Z. H. Wu, Z. X. Han, X.Q. Lu,*Investigation on CH₃SHDesulfurization Mechanism at the Edge site of Co-doped MoS₂Cluster, 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. Initial Reduction of CO₂ onPd-, Ru-, and Cu-Doped CeO₂(111)Surfaces: Effects of Surface Modification on Catalytic Activityand Selectivity. 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-functionalizednanoporous carbons for high adsorption capacity and selectivity ofCO₂over N₂,Appl.Surf.Sci.,2017,410,259–266.

94. Y. Q. Lei, X.Q. Lu*. Thedecisive effect of interface states on the photocatalytic activityof the silver(I) oxide/titanium dioxide heterojunction, J.Colloid Interf. Sci.,2017,492,167–175.

93. X.Z. Liang, C. Wang,  M. Wu,  Y. Z Wu,  F. Zhang, Z.X Han,  X.Q. Lu,K. P Guo, Y. M. Zhao, Effects of core moiety and substitutedpositions in phenothiazine-based hole transporting materialstowards high thermal stability and good hole mobility.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,Architecting mesoporous N-doped graphitic carbon frameworkencapsulating CoTe₂as efficient oxygen evolution electrocatalyst, 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. Enhancing selective photooxidation through Co-Nx dopedcarbon materials as singlet oxygen photosensitizer. 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. Molecularsimulation of CO₂/CH₄adsorption in brown coal: Effect of oxygen-, nitrogen-, andsulfur-containing functional groups. Appl.Surf. Sci.,2017,423,33–42.

89. S.-P.Ng, G. Y. Qiu, N. Ding, X.Q. Lu,C.-M. L. Wu. Label-free detection of 3-nitro-l-tyrosine withnickel-doped graphene localized surface plasmon resonancebiosensor. 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. Theoreticaldesign of push-pull porphyrin dyes with π-bridge modification fordye-sensitized solar cells, J.Photoch. and Photobio. 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. A planardithiafulvene based sensitizer forming J-aggregates on TiO₂photoanode to enhance the performance of dye-sensitized solarcells. 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. Achieving red/near-infraredmechanoresponsive luminescence turn-on: mechanically disturbedmetastable nanostructures in organic solid. 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-carbazole substituted spiro[fluorene-9,9‘-xanthene]-basedhole-transporting materials with high thermal stability andmobility for efficient OLEDs. 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-based organic sensitizers using pyridineas the acceptor for dye-sensitized solar cells. 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, Mechanistic Insight into H2S Adsorption andDissociation on MoP(010): A Density Functional Investigation, 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.Methanol oxidation on Pt₃Sn(111)for direct methanol fuel cells: methanol decomposition.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-principles insight into photoelectronic properties ofGe-based perovskites, RSC Adv.,2016,6,86976-86981.

80. X.Q. Lu,*Y.Shao, K. Li, Z. G. Zhao, S. X. Wei, W. Y. Guo. Role offunctionalized acceptors in heteroleptic bipyridyl Cu(I) complexesfor dye-sensitized solar cells. 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-principles investigation onstructural and photoelectronic properties of mixed perovskitesCH₃NH₃Pb_xSn_1-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.Methanol oxidation on Ru(0001) for direct methanol fuel cell:Analysis of competitive reaction mechanism. RSCAdv., 2016,6,1729–1737.

77. Y. Q. Lei, X.Q. Lu*. Reversingthe photocatalytic activity orders of anatase TiO₂facets by surface treatment,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-PrinciplesTheory Investigation on Structural and Photoelectronic Propertiesof Perovskites: Trigonal versus Hexagonal HC(NH₂)₂PbI₃.ActaChim. Sinica,2016,74, 1003-1008.

75. S. N.Zhou,X. Q. Lu,*Z. H. Wu, D. L Jin, C. Guo, M. H. Wang; S. X.Wei. Diffusion andseparation of CH₄/N₂in pillared graphene nanomaterials: a molecular dynamicsinvestigation, 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-principles theory investigation on structural andphotoelectronic properties of formamidinium lead halideperovskites. 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) complexes integrating functionalized chromophores fordye-sensitized solar cells: an in-depth analysis of electronicstructure, spectrum, excitation, and intramolecular electrontransfer.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. Theoreticalinsight into electronic structure and optoelectronic properties ofheteroleptic Cu(I)-based complexes for dye-sensitized solar cells.Mater.Chem. Phys.,2016,173,139–145.

71. S. R. Li,X. Q. Lu,*H. Y. Zhu, W. Y. Guo. Mechanism of C-N Bond Cleavage in Aniline onMoP(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, Thiophene hydrodesulfurization on clean and sulfurcovered MoP(001): Theoretical survey of the positive effect ofsulfur deposition on the catalytic performance. 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. Unraveling themechanism of the Zn-improved catalytic activity of Pd-basedcatalysts for water-gas shift reaction. 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, Aprototype of three-dimensional transparent current collector withenhanced charge collection. OptoelectronicsAdv. Mater. – Rapid Commun.,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. Densityfunctional theory study of hydrogenation of S to H₂Son Pt–Pd alloy surfaces. 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. Effectof Alloying on the Stabilities and Catalytic properties of Ag-AuBimetallic Subnanoclusters: A Theoretical Investigation.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. Effect of Alloying on the Stabilities andCatalytic properties of Pt-Au Bimetallic Subnanoclusters: ATheoretical Investigation.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. Strategiesto enhance CO₂capture and separation based on the engineering adsorbentmaterials. 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. Competitive adsorption of binary CO₂-CH₄mixture in nanoporous carbons: effect of edge-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.Effect offunctionalized π-bridge on porphyrin sensitizers fordye-sensitized solar cells: an in-depth analysis of electronicstructure, spectrum, excitation, and intramolecular electrontransfer. 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.CO tolerance ofPt₃Sn(111)catalyst in ethanol decomposition. 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. Competitive adsorption of CO₂/CH₄in porous boron nitride nanometerials. 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.Initial reduction of CO₂on perfect and O-defective CeO₂(111)surfaces: towards CO or COOH? 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.Hydrodenitrogenation of pyridine on MoP(010): Competition betweenhydrogenation and denitrification. 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. Theoretical insight intophoto-induced intramolecular electron transfer in heterodinuclearRu(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. Linear thiophene-containing π-conjugated aldehydes withaggregation-induced emissioin for building solid red luminophors.Dyes  pigments,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)-based sensitizers featuring6,6′-dimethyl-4,4′-dicarboxylate-2,2′-bipyridine withfunctionalized 2,9-dimethyl-1,10-phenanthroline ligands: Astructural, electronic and spectral investigation. 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. Theoxidation of methanol on PtRu(111): A periodic density functionaltheory investigation. 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. Q Liu, C.-M. L. Wu. Effects of subnanometer silverclusters on the AgBr(110) photocatalyst surface: a theoreticalinvestigation. 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. The ligand effect on the selective C–H versus C–Cbond activationof propane by NiBr⁺:a theoretical study. 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. The properties of the bonding between CO and ZIF 8structures: a density functional theory study. 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.Adsorption behaviour of CH₄on microporous carbons: Effect of surface heterogeneity. 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. Decomposition mechanism ofmethylamine to hydrogen cyanide on Pt(111): Selectivity of theC–H, N–H and C–N bond scissions. 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, Theoreticalinsight into organic dyes incorporating triphenylamine-baseddonors and binary π-conjugatedbridges for dye-sensitized solar cells. 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.Theoretical investigation on novel porphyrin dyes withfunctionalized bridge and donor groups for dye-sensitized solarcells. Sci.Adv. Mater.,2014,6,2595–2602.

46. S.-P.Ng, X.Q. Lu,N. Ding, C.-M. L. Wu, C.-S. Lee. Plasmonicenhanced dye-sensitized solar cells with self-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, A π-extendedtetrathiafulvene derivative: Synthesis and photoluminescenceproperties. 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.Effects of atomic Ag on photocatalyst AgBr surfaces: A theoreticalsurvey. RSCAdv.,2014,4,33134–33143.

43. H.Jiang, W. Wang, C. Zhang, X. N. Hu, G. H. Zhong,X. Q. Lu,Y. H. Su. Phase transitions of actinium dihydride:Pressure-induced charge transfer driving effect. Int.J. Hydrogen Energy,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. Preparation of large diameterand low density ZnS microtube arrays via a sacrificial templatemethod. 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.Mechanistic insight into catalytic oxidation of ammonia on clean,O- and OH-assisted Ir(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. Theoretical insight into the spectral characteristicsof Fe(II)-based complexes for dye-sensitized solar cells:Functionalized bipyridyl chromophores. 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.Mechanisticinsight into the hydrazine decomposition on Rh(111): Effect ofreaction intermediate on catalytic activity. 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. Ethanoldecomposition on a Pd(110) surface: a density functional theoryinvestigation. 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. Reactivity of ethanolwith ground state Ni⁺(²D)in the gas phase: A density functional study. 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. The Competitive O−H versus C−H bondactivation of ethanol and methanol by VO₂⁺in gas-phase: A DFT study. 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. Analysis of petroleum aromatics bylaser-induced acoustic desorption/tunable synchrotron vacuumultraviolet photoionization mass spectrometry. EnergyFuels,2013,27,2010–2017.

2012年

34. X.Q. Lu,*L. Liu, Y. Li, W. Y. Guo, L. M. Zhao, H. H. Shan. Theoreticalanalysis of conversion mechanism of acetylene to ethylidyne onPt(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. Theoretical insightinto the desulfurization of thiophene on Pt(110): A densityfunctional investigation. J.Mol. Catal. A Chem., 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.Formaldehydeoxidation on the Pt/TiO₂(101)surface: A DFT investigation. 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.Dithiafulvenyl unit as a new donor for high-efficiencydye-sensitized solar cells: Synthesis and demonstration of afamily of metal-free organic sensitizers.Org.Lett.,2012,14,2214–2217. (一区top)

30. L. M. Zhao,X. Q. Lu,Y. Y. Li, J. Chen, W. Y. Guo. On the gas-phase Co⁺-mediatedoxidation of ethane by N₂O:A mechanistic study.J.Phys. Chem. A,2012,116,3282–3289.

29. N. Ding,X. F. Chen, C.-M.L. Wu., X. Q. Lu.Computational investigation on the effect of graphene oxide sheetsas nanofillers in poly(vinyl alcohol)/graphene oxide composites.J.Phys. Chem. C,2012, 116,22532–22538.

28. N. Ding, X.Q. Lu, C.-M. L. Wu.Nitrated tyrosine adsorption on metal-doped graphene: A DFT study.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-organic framework MIL-53(Al) as a solid-phasemicroextraction adsorbent for the determination of 16 polycyclicaromatic hydrocarbons in water samples by gaschromatography-tandem mass spectrometry. Analyst,2012,137,5411–5419.

26. X. F.Chen, H. Zang,H.-S. Yeung, X. Q.Lu, T.-W. D.Chan.Reaction pathways of Sc⁺(³D,¹D)and Fe⁺(⁶D,⁴F)with acetone in the gas phase: metal ion oxidation and acetonedeethanization. J.Mass Spectrom.,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. Initial hydrogenations of pyridine on MoP(001): Adensity functional study. Langmuir,2012,28,3129–3137.

2011年

24. X.Q. Lu,S. X. Wei,C.-M.L.Wu,S. R. Li, W. Y. Guo. Canpolypyridyl Cu(I)-based complexes provide promising sensitizersfor dye-sensitized solar cells? A theoretical insight into Cu(I)versus Ru(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. Theoreticalcharacterization of ruthenium complexes containing functionalizedbithiophene ligands for dye-sensitized solar cells.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.Theoretical insight into the spectral characteristics ofFe(II)-based complexes for dye-sensitized solar cells. Part I:Polypyridyl ancillary ligands. 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.Theoretical investigationof the reactionof Mn⁺with ethyleneoxide.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.Methanol dehydrogenation on Rh(1 1 1): a densityfunctional and microkinetic modeling study. J.Mol Catal. 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.Adsorption and desulfurization of thiophene and its hydrogenatedderivatives on Pt(111): implication for the mechanism ofhydrodesulfurization over noble metal catalysts.ACSCatal.,2011,1,1498–1510. (一区Top)

18. L.M. Zhao, W. Y. Guo, Z.C. Liu, Y.Y. Li, X.Q. Lu.Theoretical study ofthe gas-phase Fe⁺-mediatedoxidation of ethane by N₂O.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.Mechanisticinsight into the gas-phase reactions of methylamine with groundstate Co⁺(³F)and Ni⁺(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-DFTinvestigation of electronic structures and spectra properties ofCu-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-phasereactions of Co⁺with ethylamine: A theoretical approach to the reaction mechanismsof transition metal ions with primary amines. 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.Hydrideabstraction of methylamine withCu⁺(¹S)in the gas phase: Adensity functional theory study.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. Dehydrogenation of methanol on Pd(100): comparisonwith the results of Pd(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. Mechanism of the ethylene conversion toethylidyne on Rh(111): a density functional investigation.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. Density functionalstudyof ethanoldecompositionon Rh(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.Decomposition ofmethanthiol on Pt(111): a density functional investigation.Langmuir, 2010,26,12017–12025.

9. L.M. Zhao, Y.Wang, W. Y. Guo, H. H. Shan, X.Q. Lu, T.F. Yang.Theoretical investigation of the Fe⁺-catalyzedoxidation of acetylene by N₂O.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. Mechanismsfor the Ni⁺-mediatedoxidation of benzene to phenol by N₂O.Chem. Phys. Lett.,2008,463,54–59.

7. L. M.Zhao, W. Y. Guo, T. F. Yang,X. Q. Lu.Theoreticalsurvey of the potential energy surface of methyl nitrite + 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. Theoreticalinvestigation of C-H activation in Mg⁺-CH₃X(X=H, NH₂and CHO). J. Mol.Struct. – Theochem., 2006,764,177–186.

5. L. M.Zhao, R. R. Zhang, W. Y. Guo, X.Q. Lu.The oxidationpathways of Ti⁺by acetaldehyde in the gas phase: a density functional theoryinvestigation. Chem.Phys. Lett., 2006,431,56–61.

4. L. M.Zhao, R. R. Zhang, W. Y. Guo, S. J. Wu, X.Q. Lu.Theoreticalinvestigation of the decarbonylation of acetaldehyde by Fe⁺and Cr⁺.ChemPhysChem,2006,7,1345–1354.

3. H. C.Liu, Y. H. Hu, S. H. Yang, W. Y. Guo, X.Q. Lu,L. M. Zhao. Experimentaland computational studies of intracomplex reactions in Mg⁺(primary,secondary alkylamine) complexes induced by photoexcitation of Mg⁺.Chem. Eur. J., 2005,11,6392–6406.

2. L. M.Zhao, R. R. Zhang, W. Y. Guo, S. J. Wu, X.Q. Lu.Does theCo⁺-assisteddecarbonylation of acetaldehyde occur via C–C or C–Hactivation? A theoretical investigation using density functionaltheory. Chem. Phys.Lett.,2005,414, 28–33.

1. W. Y.Guo, X.Q. Lu,S. Q. Hu, S. H. Yang.Ab initio studyof hydride abstraction reaction in the Mg⁺-NH₂CH₃complex. Chem. Phys.Lett., 2003,381,109–116.

• 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