副教授 研究生导师
研究方向
1、新能源材料：利用第一性原理和实验相结合的方法研究燃料电池、锂离子电池、超级电容器和电解水等电极材料微观结构与性能之间的内禀关系。通过系统研究，设计并制备出经济、高效的电极材料。其相关成果已发表在Energy& Environmental Science、ACSApplied Nano Materials、TheJournalof Physical Chemistry C等国际学术期刊。
2、新型气体吸附与分离材料：利用实验与多尺度模拟相结合的方法研究金属有机骨架材料和石墨烯等新型多孔材料在气体吸附分离方面的应用。从原子分子层次认识材料结构与吸附性能间的关系，模拟设计和搭建功能优异的新型吸附材料，通过材料的实验室合成和制备，实现新型高效吸附材料的开发利用。其相关成果已发表在Journalof Materials Chemistry A、TheJournalof Physical Chemistry C、AppliedSurface Science等国际学术期刊。
教育经历
2006.09-2009.07，中国石油大学（华东），化学工程与技术，博士
2003.09-2006.07，中国石油大学（华东），无线电物理，硕士
1999.09-2003.07，山东师范大学，物理，学士
工作经历
2018.09-至今，美国伊利诺伊大学香槟分校，访问学者
2011.12-至今，中国石油大学（华东），副教授
2009.07-2011.11，中国石油大学（华东），讲师
学术兼职
中国化工学会化工新材料委员会会员、《ComputationalMaterials Science》《AppliedSurface Science》等国际期刊审稿人。
主讲课程
本科生《计算材料学》、《新能源材料与器件》、《计算机分子模拟》、研究生《分子反应动力学》
指导研究生及博士后
累计指导硕士生10余人。
承担项目
1、国家自然科学基金项目4项
2011.01—2013.12，气相过渡金属离子与有机分子若干基本反应的理论研究（项目编号21003158），主持，结题。
2010.01—2012.12，红外激光解吸/同步辐射VUV光电离-高分辨质谱用于重质油结构分析的研究（项目编号10979077），参与，结题。
2018.01—2021.12，反应吸附脱硫催化剂Ni/ZnO若干基本问题的理论研究（项目编号21776315），参与，在研。
2019.01—2021.12，用于H2电化学氧化的Ni基纳米催化剂研究（项目编号21805307），参与，在研。
2、山东省自然科学基金4项
2012.07—2014.12，PtRu合金催化甲醇燃料电池阳极反应机理的第一性原理研究（项目编号BS2012NJ015），主持，已结题。
2015.07—2017.07，碳纳米管封装金属纳米颗粒的电子结构及氧还原活性理论研究（项目编号ZR2015BQ009），主持，已结题。
2011.07—2014.12，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，结题。
2011.07—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，结题。
3、中石油创新基金3项
2009.05—2010.12，重质油高效清洁脱硫脱氮催化机理研究（项目编号2009D-5006-04-07），参与，已结题。
2013.05—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），参与，已结题。
2018.07—2020.06，氢气高效利用的燃料电池催化剂新技术研究（项目编号2018D-5007-0504），参与，在研。
4、中国石油大学基金2项
2013.06—2015.05，沸石咪唑酯骨架结构材料(ZIF)催化性质的理论研究（项目编号14CX02004A），主持，已结题。
2010.01—2012.12，第一过渡周期金属离子与有机分子的气相反应研究（项目编号Y0918020），主持，已结题。
获奖情况
1、教学奖励：
理学院优秀青年教师教案，2012；理学院青年教师教案一等奖，2013年。
2、科研奖励：
中国石油大学（华东）优秀本科毕业设计指导教师，2014年。
荣誉称号
2012.12，中国石油大学（华东）青年骨干教师；2014.12，中国石油大学（华东）优秀工会干部；2016.12，中国石油大学（华东）优秀班主任。
论文
1)第一作者和/或通讯作者论文
[35] LianmingZhao,Sheng Guo, Haijun Liu, Houyu Zhu, Saifei Yuan, and Wenyue Guo.*Density functional study of hydrogen evolution on cobalt-embeddedcarbon nanotubes: effects of doping and surface curvature. ACSApplied Nano Materials2018, DOI: 10.1021/acsanm.8b01466.
[34] Xiuping Liu,Zhenyu Xiao, Jing Xu, Wenbin Xu, Pengpeng Sang, LianmingZhao,*Houyu Zhu, Daofeng Sun,* Wenyue Guo.* A NbO-type coppermetal–organic framework decorated with carboxylate groupsexhibiting highly selective CO2adsorption and separation of organic dyes. Journalof Materials Chemistry A2016,4: 13844–13851.
[33] Xiuping Liu,Weidong Fan, Minghui Zhang, Guixia Li, Haijun Liu, Daofeng Sun,LianmingZhao,*Houyu Zhu and Wenyue Guo.* Enhancing light hydrocarbon storage andseparation through introducing Lewis basic nitrogen sites within acarboxylate-decorated copper–organic framework. MaterialsChemistry Frontiers2018, 2: 1146–1154.
[32]LianmingZhao,*Shengping Wang, Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Yuhua Chi,Xiaoqing Lu, Wenyue Guo. The oxidation of methanol on PtRu(111): aperiodic density functional theory investigation. TheJournalof Physical Chemistry C2015,119: 20389–20400.
[31]WenbinXu, Qiuyue Ding, Pengpeng Sang, Jing Xu, Zemin Shi, LianmingZhao,*Yuhua Chi, Wenyue Guo.*Theeffect of modified metal center in ligand for CO2capture in novel Zr-based porphyrinic metal-organic frameworks: acomputational investigation. TheJournal of Physical Chemistry C2015,119 (35):20389–20400.
[30] LianmingZhao∗,Pengpeng Sang, Sheng Guo, Xiuping Liu, Jing Li, Houyu Zhu, WenyueGuo.∗Promisingmonolayer membranes for CO2/N2/CH4separation: graphdiynes modified respectively with hydrogen,fluorine, and oxygen atoms. AppliedSurface Science2017, 405: 455–464.
[29] Qiuyue Ding,Wenbin Xu, Pengpeng Sang, Jing Xu, LianmingZhao,*Xiaoli He, Wenyue Guo. Insight into the reaction mechanisms ofmethanol on PtRu/Pt(111): A density functional study. AppliedSurface Science2016, 369:257–266.
[28]LianmingZhao,Zhaochun Liu, Wenyue Guo,*Lizhen Zhang, Fengyun Zhang, Houyu Zhua, Honghong Shan.*Theoretical investigation of the gas-phase Mn+-and Co+-catalyzedoxidation of benzene by N2O.PhysicalChemistry Chemical Physics 2009,11(21): 4219–4229.
[27] PengpengSang, LianmingZhao,*Jing Xu, Zemin Shi, Sheng Guo, Yanchen Yu, Houyu Zhu, Zifeng Yan,Wenyue Guo,* Excellent membranes for hydrogen purification:dumbbell-shaped porous -graphynes. InternationalJournal of Hydrogen Energy2017, 42: 5168–5176.
[26]LianmingZhao,Wenyue Guo,*Rongrong Zhang, Shujuan Wu, Xiaoqing Lu. Theoretical investigationof the decarbonylation of acetaldehyde by Fe+and Cr+.ChemPhysChem2006,7(6): 1345–1354.
[25] Jing Xu,Sheng Guo, Fei Hou, Jing Li, LianmingZhao.* Methanoloxidation on the PtPd(111) alloy surface: a density functionaltheory study.InternationalJournal of Quantum Chemistry2017, DOI:10.1002/qua.25491.
[24] Jing Xu,Pengpeng Sang, Wei Xing, Zemin Shi, LianmingZhao,*Wenyue Guo, Zifeng Yan.*Insights into the H2/CH4separation through two-dimensional graphene channels: influence ofedge functionalization. NanoscaleResearch Letters2015, 10:492.
[23]Jing Xu, Wei Xing, LianmingZhao,*Feifei Guo, Xiaozhong Wu, Wenbin Xu, Zifeng Yan.*The CO2storage capacity of the intercalated diaminoalkane grapheneoxides: a combination of experimental and simulation studies.NanoscaleResearch Letters2015, 10:318.
[22]Xiuping Liu, Xue Li, Jing Li, Guixia Li, Sheng Guo, Houyu Zhu,LianmingZhao,* ChunlianHao, and Wenyue Guo1.* Anionic NbO-type copper organic frameworkdecorated with carboxylate groups for light hydrocarbonsseparation under ambient conditions. Journalof Materials Science2018, 53:8866–8877.
[21] Jing Xu,Sainan Zhou, Pengpeng Sang, Jing Li, and LianmingZhao,*Inorganic graphenylene as a promising novel boron nitrogenmembrane for hydrogen purification: a computational study. Journalof Materials Science2017, 52: 10285–10293. (Cover Paper)
[20] Jing Xu, WeiXing, Haifeng Wang, Wenbin Xu, Qiuyue Ding,Lianming Zhao,*Wenyue Guo, Zifeng Yan.*MonteCarlo simulation study of the halogenated MIL-47(V) frameworks:influence of functionalization on H2Sadsorption and separation properties. Journalof Materials Science 2016,51:2307–2319.
[19] HongguangSui, Fengyun Zhang, Fei Hou, LianmingZhao,*Wenyue Guo, Jun Yao.*Theoreticalinvestigation of the methanol decomposition by Fe+and Fe(C2H4)+:a π typeligand effect.TheJournal of Physical Chemistry A2015,119:10204–10211.
[18]LianmingZhao,*Min Tan, Juan Chen, Qiuyue Ding, Xiaoqing Lu, Yuhua Chi, GuangwuYang, Wenyue Guo,*Qingtao Fu. The competitive O-Hversus C-Hbond activation of ethanol and methanol by VO2+in gas-phase: a DFT study.TheJournal of Physical Chemistry A 2013,117: 5161−5170.
[17]LianmingZhao,*Xiaoqing Lu, Yuanyuan Li, Juan Chen, Wenyue Guo.*On the gas-phase Co+-mediatedoxidation of ethane by N2O:A mechanistic study. TheJournal of Physical ChemistryA2012,116:3282–3289.
[16]Yuanyuan Li,Wenyue Guo,*LianmingZhao,*Zhaochun Liu,Xiaoqing Lu,HonghongShan. Theoretical investigation of the reaction of Mn+with ethylene oxide. TheJournal of Physical ChemistryA2012, 116(1): 512–519.
[15]Zhaochun Liu, Wenyue Guo,*LianmingZhao,*Honghong Shan. Theoretical investigation of the oxidation ofpropane by FeO+.TheJournal of Physical ChemistryA2010, 114(7): 2701–2709.
[14]LianmingZhao,Yong Wang, Wenyue Guo,*Honghong Shan,*Xiaoqing Lu, Tianfang Yang. Theoretical investigation of theFe+-catalyzedoxidation of acetylene by N2O.TheJournal of Physical ChemistryA2008,112(25): 5676–5683.
[13]LianmingZhao,Wenyue Guo,*Tianfang Yang, Xiaoqing Lu. Theoretical survey of the potentialenergy surface of methyl nitrite + Cu+reaction. TheJournal of Physical ChemistryA2008,112(3): 533–541.
[12] Yuhua Chi,*LianmingZhao,*Houyu Zhu, Wenyue Guo.* Effect of alloying on the catalyticproperties of Pt-Ni bimetallic subnanoclusters: a theoreticalinvestigation. TheoreticalChemistry Accounts 2017,136: 111.
[11] FengyunZhang,* Hongguang Sui, LianmingZhao,*Yahui Guo, Li Tang, Wenyue Guo. Theoretical investigation of thereaction of ethanol with ground state Co+(3F).TheoreticalChemistry Accounts 2016135:245.
[10]LianmingZhao,*Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Xiaoli He, Zemin Shi, YuhuaChi, Xiaoqing Lu, Wenyue Guo. The ligand effect on the selectiveC–H versus C–C bond activation of propane by NiBr+:a theoretical study. TheoreticalChemistry Accounts 2015,134:27.
[9]Haifeng Wang, LianmingZhao,*Wenbin Xu, Shengping Wang, Qiuyue Ding, Xiaoqing Lu, Wenyue Guo.The properties of the bonding between CO and ZIF 8 structures: adensity functional theory study. TheoreticalChemistry Accounts2015, 134:27.
[8]LianmingZhao,*Wenyue Guo,* Zhaochun Liu, Yuanyuan Li, Xiaoqing Lu. Theoreticalstudy of the gas-phase Fe+-mediatedoxidation of ethane by N2O.TheoreticalChemistry Accounts2011, 128(3): 349–358.
[7]LianmingZhao,Zhaochun Liu, Wenyue Guo,*Xiaoqing Lu, Xianqing Lin, Honghong Shan.*Mechanisms for the Ni+-mediatedoxidation of benzene to phenol by N2O.ChemicalPhysics Letters2008,463(1-3):54–59.
[6]LianmingZhao,Rongrong Zhang, Wenyue Guo,*Xiaoqing Lu. The oxidation pathways of Ti+by acetaldehyde in the gas phase: A density functional theoryinvestigation. ChemicalPhysics Letters2006,431(1-3):56–61.
[5]LianmingZhao,Rongrong Zhang, Wenyue Guo,*Shujuan Wu, Xiaoqing Lu. Does the Co+-assisteddecarbonylation of acetaldehyde occur via C-C or C-H activation? Atheoretical investigation using density functional theory.ChemicalPhysics Letters 2005,414(1-3):28–33.
[4]FengyunZhang, LianmingZhao,*Hongguang Sui, Xiaoqing Lu, Guangwu Yang, Yahui Guo, Wenyue Guo,*Qingtao Fu. Reactivity of ethanol with ground state Ni+(D2)in the gas phase: a density functional study. Computationaland Theoretical Chemistry2013,1023: 29–37.
[3]Jing Xu, Pengpeng Sang, LianmingZhao,*Wenyue Guo, Fei Qi, Wei Xing, Zifeng Yan.*Vacuum ultraviolet photofragmentation of octadecane:photoionization mass spectrometric and theoretical investigation.AppliedPetrochemical Research2015,5, 305–311.
[2] Jing Xu, JingLi, Haijun Liu, LianmingZhao.*Nitrogen-modified graphdiyne as a promising membrane for heliumseparation: first-principles and molecular dynamics simulations.ICNFCM,2017, Hong Kong.
[1]JingXu, PengpengSang, LianmingZhao,*WeiXing, ZifengYan.*Adsorption and seperation of H2Sin HKUST-1 metal−organic frameworks: a Monte Carlo simulationstudy. ISCEMP2015,Yang Zhou, China.
2）合作论文
[49]Tonghui Cai, LianmingZhao,Haoyu Hu, Tongge Li, Xiaochen Li, Sheng Guo, Yanpeng Li, QingzhongXue, Wei Xing,* Zifeng Yan,* Lianzhou Wang. StableCoSe2/carbonnanodice@reduced grapheme oxide composites for high-performancerechargeable aluminum-ion batteries. Energy& Environmental Science2018, 11: 2341–2347.
[48] Houyu Zhu,Wenyue Guo,*Ming Li, LianmingZhao,Shaoren Li, Yang Li, Xiaoqing Lu, Honghong Shan.*Density functional theory study of the adsorption anddesulfurization of thiophene and its hydrogenated derivatives onPt(111): Implication for the mechanism of hydrodesulfurizationover noble metal catalysts. ACSCatalysis 2011,1(11): 1498–1510.
[47] Fuling Liu,Yuwen Xu, LianmingZhao,Liangliang Zhang, Wenyue Guo,*Rongming Wang, Daofeng Sun.*Porousbarium–organic frameworks with highly efficientcatalytic capacity and fluorescence sensing ability. Journalof Materials Chemistry A2015,3:21545–21552.
[46]Peng Bai,*Pingping Wu, Wei Xing, Daolan Liu, LianmingZhao,Youhe Wang, Benjing Xu, Zifeng Yan, Xiu Song Zhao.*Synthesisand catalytic properties of ZSM-5 zeolite with hierarchical poresprepared in the presence of n-hexyltrimethylammonium bromide.Journalof Materials Chemistry A2015,3: 18586–18597.
[45]Yong Dang, Wenyue Guo,* LianmingZhao,Houyu Zhu. Porous carbon materials based on graphdiyne basis unitsby the incorporation of the functional groups and Li atoms forsuperior CO2capture and sequestration. ACSApplied Material Interfaces2017, 9: 30002−30013.
[44]Rongming Wang, Qingguo Meng, Liangliang Zhang, Haifeng Wang,Fangna Dai, Wenyue Guo,*LianmingZhao,Daofeng Sun.*Investigation of the effect of pore size on gas uptake in two fscmetal-organic frameworks. ChemicalCommunications 2014,50: 4911–4914.
[43] Yuxiang Liu,Lu Xu, LianmingZhao,Ling Wei, Xinmei Liu,* Zifeng Yan. Substituting effect of Ce3+on the AlPO-11 molecular sieve.CatalysisScience & Technology2016, 6:3821–3831.
[42]Yuhua Chi, LianmingZhao,Xiaoqing Lu, Changhua An, Wenyue Guo,*Yunqi Liu,*Chi-Man Lawrence Wu. Effects of subnanometer silver clusters onphotocatalyst AgBr(110) surface: a theoretical investigation.CatalysisScience & Technology2015, 5:4821–4829.
[41]Haichuan Liu, Yihua Hu, Shihe Yang,*Wenyue Guo,*Xiaoqing Lu, LianmingZhao.Experimentaland computational studies of intra-compex reactions inMg+(primary,secondary alkylamine) induced by photoexcitation of Mg+.Chemistry- A European Journal 2005,11(21): 6392–6406.
[40]Xuejin Li, Meiyi Xin, Sheng Guo, Tonghui Cai, Dongfeng Du, WeiXing,* LianmingZhao,Wenyue Guo, Qingzhong Xue, Zifeng Yan.* Ingightof synergistic effect of different active metal ions in layereddouble hydroxides on the capacitive performance. ElectrochimicaActa2017, https://doi.org/10.1016/j.electacta.2017.09.075.
[39]Feifei Guo, Wei Xing,*Jin Zhou, LianmingZhao,Jingbin Zeng, Zhen Liu, Qingzhong Xue, Zifeng Yan.*Studies in the capacitance properties of diaminoalkane-intercalatedgraphene. ElectrochimicaActa.2014, 148: 220–227.
[38]GuixiaLi, Houyu Zhu,* LianmingZhao,Wenyue Guo,* Huifang Ma, Yanchen Yu, Xiaoqing Lu, Yunjie Liu.Theoreticalsurvey of the thiophene hydrodesulfurization mechanism on cleanand single-sulfur-atom-modified MoP(001).TheJournal of Physical ChemistryC2016,120:23009−23023.
[37] Ming Li,Wenyue Guo,*Ruibin Jiang, LianmingZhao,Xiaoqing Lu, Houyu Zhu, Dianling Fu, Honghong Shan.*Density functional study of ethanol decomposition on Rh(111). TheJournal of Physical ChemistryC2010, 114(49): 21493–21503.
[36] Ming Li,Wenyue Guo,*Ruibin Jiang,Lianming Zhao,Xiaoqing Lu, Houyu Zhu, Dianling Fu, Honghong Shan.*Mechanism of the ethylene conversion to ethylidyne on Rh(111): adensity functional investigation. TheJournal of Physical ChemistryC2010, 114(18): 8440–8448.
[35] RuibinJiang, Wenyue Guo,*Ming Li, Houyu Zhu, Jing Li, LianmingZhao,Dianling Fu, Honghong Shan.*Density functional study of the reaction of SO2on Ir(111). TheJournal of Physical ChemistryC2009,113(42): 18223–18232.
[34]Houyu Zhu, Xiaoqing Lu,*Wenyue Guo,*Longfei Li, LianmingZhao,Honghong Shan. Theoreticalinsight into the desulfurization of thiophene on Pt(110): adensity functional investigation. Journalof Molecular Catalysis A: Chemical 2012,363-364: 18−25.
[33] RuibinJiang, Wenyue Guo,*Ming Li, Houyu Zhu, LianmingZhao,Xiaqing Lu, Honghong Shan.*Methanoldehydrogenation on Rh(111): A density functional and microkineticmodeling study. Journalof Molecular Catalysis A: Chemical2011, 344(1-2): 99–110.
[32] GuixiaLi, LianmingZhao,Houyu Zhu,* Xiuping Liu, Huifang Ma, Yanchen Yu, Wenyue Guo.*Insight into thiophene hydrodesulfurization on clean andS-modified MoP(010): a periodic density functional theory study.PhysicalChemistry Chemical Physics2017,19:17449–17460.
[31] ZhigangDeng, Xiaoqing Lu,*Zengqiang Wen, Shuxian Wei, Yunjie Liu, Dianling Fu, LianmingZhao,Wenyue Guo.*Mechanistic insight into the hydrazine decomposition on Rh(111):effect of reaction intermediate on catalytic activity.PhysicalChemistry Chemical Physics2013,15:16172–16182.
[30] XiaoqingLu,*Li Liu, Yang Li, Wenyue Guo,*LianmingZhao,Honghong Shan. Theoretical analysis of the conversion mechanism ofacetylene to ethylidyne on Pt(111). PhysicalChemistry Chemical Physics2012, 14: 5642–5650.
[29]Wen Jiang, Changhua An,*Junxue Liu, Shutao Wang, LianmingZhao, WenyueGuo,*Jinxiang Liu. Facile aqueous synthesis of beta-AgI nanoplates asefficient visible-light-responsive photocatalyst.DaltonTransactions2014, 43:300–305.
[28]Wenyue Guo,*Ming Li, Xiaoqing Lu, Houyu Zhu, Yang Li, Shaoren Li, LianmingZhao.Ethanol decomposition on a Pd(110) surface: a density functionaltheory investigation. DaltonTransactions2013, 42:2309–2318.
[27] Houyu Zhu,Wenyue Guo,*Ruibin Jiang, LianmingZhao,Xiaoqing Lu, Ming Li, Dianling Fu, Honghong Shan.*Decomposition of methanthiol on Pt(111): a density functionalinvestigation. Langmuir2010, 26(14): 12017–12025.
[26] Ming Li,Wenyue Guo,*Ruibin Jiang, LianmingZhao,and Honghong Shan.*Decomposition of ethanol on Pd(111): a density functional theorystudy. Langmuir2010, 26(3): 1879–1888.
[25] Yang Li,Wenyue Guo,*Houyu Zhu, LianmingZhao,Ming Li, Shaoren Li, Dianling Fu, Xiaoqing Lu, Honghong Shan.*Initial hydrogenations of pyridine on MoP(001): a densityfunctional study. Langmuir2012, 28 (6): 3129–3137.
[24] Yong Dang,LianmingZhao,Xiaoqing Lu, Jing Xu,∗Pengpeng Sang, Sheng Guo, Houyu Zhu, Wenyue Guo.∗Molecularsimulation of CO2/CH4adsorption in brown coal: Effect of oxygen-, nitrogen-, andsulfur-containing functional groups. AppliedSurface Science2017,423: 33–42.
[23] Yuhua Chi,∗LianmingZhao,Xue Li, Houyu Zhu, Wenyue Guo.∗First principles study of the Ag nanoclusters adsorption effect onthe photocatalytic properties of AgBr(110) surface. AppliedSurface Science2018,440: 907–915.
[22]Yuhua Chi, LianmingZhao,Xiaoqing Lu, Wenyue Guo,*Yunqi Liu,*Chi-Man Lawrence Wu. Effectsof atomic Ag on AgBr photocatalyst surfaces: a theoretical survey.RSCAdvances2014, 4: 33134–33143.
[21] Juan Chen,Liangyuan Jia, LianmingZhao,Xiaoqing Lu, Wenyue Guo,*Junjie Weng, Fei Qi.*Analysis of petroleum aromatics by laser-induced acousticdesorption/tunable synchrotron vacuum ultraviolet photoionizationmass spectrometry. Energy&Fuels2013, 27: 2010−2017.
[20]Fengyun Zhang, Wenyue Guo,*LianmingZhao,Xianqing Lin, Lizhen Zhang, Houyu Zhu, Honghong Shan.*Theoreticalsurvey of the potential energy surface of Ti++ methanol reaction. TheJournal of Physical ChemistryA2009, 113(25): 7103–7111.
[19] XiaoqingLu, Wenyue Guo,*Tianfang Yang, LianmingZhao,Senchang Du, Ling Wang, Honghong Shan.*Gas-phase reactions of Co+with ethylamine: a theoretical approach to the reaction mechanismsof transition metal ions with primary amines. TheJournal of Physical ChemistryA2008, 112(23): 5312–5321.
[18] Yan Ma,Wenyue Guo,*LianmingZhao,Songqing Hu, Jun Zhang, Qingtao Fu, Xiangfeng Chen. Theoreticalsurvey of the gas-phase reactions of allylamine with Co+.TheJournal of Physical ChemistryA2007,111(28): 6208–6216.
[17] XiangfengChen, Wenyue Guo,*LianmingZhao,Qingtao Fu, Yan Ma. Reaction of acetaldehyde with Ni+:An extended theoretical study of the decarbonylation mechanism ofacetaldehyde by first-row transition metal ions. TheJournal of Physical ChemistryA2007, 111(18): 3566–3570.
[16]YahuiGuo, Xiaoqing Lu, Guixia Li, LianmingZhao,Shuxian Wei, Wenyue Guo.* Theoreticaldesign of push-pull porphyrin dyes with p-bridge modification fordye-sensitized solar cells. Journalof Photochemistry and Photobiology A: Chemistry2017, 332: 232–240.
[15] Yuhua Chi,LianmingZhao, XiaoqingLu, Changhua An, Wenyue Guo,*Chi-Man Lawrence Wu. Effect of alloying on the stabilities andcatalytic properties of Ag–Au bimetallic subnanoclusters: atheoretical investigation. Journalof Materials Science2016,51:5046–5060.
[14]Xiaoqing Lu,*Mingmin Zhang, Dongliang Jin,Yong Dang, Sainan Zhou, Shuxian Wei,Houyu Zhu, LianmingZhao.Competitive adsorption of CO2/CH4in porous boron nitride nanomaterials. MaterialsLetters2015, 161: 545–548.
[13]Chengcheng Miao, Guangwu Yang,*Zhongheng Bu, Xiaoqing Lu, LianmingZhao,Wenyue Guo, Qingzhong Xue. Preparation of large diameter and lowdensity ZnS microtube arrays via a sacrificial template method.MaterialsLetters2014, 115: 140–143.
[12] Xiaoqing Lu,Ka-Shing Chau, Shuxian Wei, Zhigang Deng, Ning Ding, LianmingZhao,Chi-Man Lawrence Wu,*Wenyue Guo.*Theoretical insight into the spectral characteristics ofFe(II)-based complexes for dye-sensitized solar cells:functionalized bipyridyl chromophores. Journalof Organometallic Chemistry2013,741-742: 168–175.
[11] Shaoren Li,Xiaoqing Lu,*Wenyue Guo,*Houyu Zhu, Ming Li, LianmingZhao,Yang Li, Honghong Shan. Formaldehyde oxidation on the Pt/TiO2(101) surface: a DFT investigation. Journalof Organometallic Chemistry2012,704: 38–48.
[10]XiaoqingLu, Shuxian Wei, Chi-Man Lawrence Wu,* Wenyue Guo,* LianmingZhao.Theoretical characterization of ruthenium complexes containingfunctionalized bithiophene ligands for dye-sensitized solar cells.Journalof Organometallic Chemistry2011, 696: 1632–1639.
[9]Xiaoqing Lu, Wenyue Guo,*LianmingZhao,Xiangfeng Chen, Qingtao Fu, Yan Ma. Hydride abstraction ofmethylamine with Cu+(1S)in the gas phase: a density functional theory study. Journalof Organometallic Chemistry2007, 692(17): 3796–3803.
[8] Yuhua Chi,LianmingZhao,Xiaoqing Lu, Changhua An, Wenyue Guo,*Chi-Man Lawrence Wu. Effect of alloying on the stabilities andcatalytic properties of Pt–Au bimetallic subnanoclusters: atheoretical investigation. Journalof Nanoparticle Research2016, 18:78.
[7]XiangfengChen, Wenyue Guo,*LianmingZhao,Qingtao Fu. Theoretical survey of the potential energy surface ofNi++ acetone reaction. ChemicalPhysics Letters2006,432(1-3):27–32.
[6] LiangyuanJia, Junjie Weng, Zhongyue Zhou, Fei Qi,*Wenyue Guo, LianmingZhao,Juan Chen. Note: Laser-induced acoustic desorption/synchrotronvacuum ultraviolet photoionization mass spectrometry for analysisof fragile compounds and heavy oils. Reviewof Scientific Instruments2012, 83(2): 026105.
[5]ShuxianWei, Xiaoqing Lu,*Xiaofan Shi, Zhigang Deng, Yang Shao, LianmingZhao,Wenyue Guo,*Chi-Man Lawrence Wu. Theoretical insight into organic dyesincorporating triphenylamine-based donors and binary -conjugatedbridges for dye-sensitized solar cells. InternationalJournal of Photoenergy2014, http://dx.doi.org/10.1155/2014/280196.
[4] Xiaoqing Lu,Shuxian Wei, Chi-Man Lawrence Wu,*Ning Ding, Shaoren Li, LianmingZhao,Wenyue Guo. Theoretical insight into the spectral characteristicsof Fe(II)-based complexes for dye-sensitized solar cells. part I:polypyridyl ancillary ligands. InternationalJournal of Photoenergy2011, doi:10.1155/2011/316952.
[3] Qingtao Fu,*Tingting He, Wenyue Guo, LianmingZhao,Yongming Chai, Tongna Zhou, Yunqi Liu, Chenguang Liu. Theoreticalstudy of substituent effect on acridine as one model molecule ofasphaltene. Journalof Molecular Structure: THEOCHEM2009, 906(1-3): 6–10.
[2]WenyueGuo,*Tao Yuan, Xiangfeng Chen, LianmingZhao,Xiaoqing Lu, Shujuan Wu. Theoretical investigation of C-Hactivation in Mg+-CH3X(X = H, NH2and CHO). Journalof Molecular Structure: THEOCHEM 2006,764(1-3):177–186.
[1] GuixiaLi, Houyu Zhu, LianmingZhao,Wenyue Guo,* Xiaoqing Lu, Huifang Ma, Yanchen Yu. Mechanisticinsight into H2Sadsorption and dissociation on MoP(010): a density functionalinvestigation. AdvancedMaterials Research2017,1142(1662-8985): 300–305.
专利
授权国家发明专利1项：
（1）赵联明、徐文彬、桑鹏鹏、丁秋月、何小丽、徐静、郭文跃，一种定量分析金属卟啉MOFs材料CO2/CH4分离效率的方法，2017.12.01，中国，ZL201510237145.8。