»姓名：赵联明

»系属：材料物理

»学位：博士

»职称：副教授

»专业：材料科学与工程

»导师类别：硕士生导师

»电子邮箱：lmzhao@upc.edu.cn

»联系电话：15253269608

»通讯地址：山东省青岛市黄岛区长江西路66号

»概况

 ◎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、Nature Communications、Advanced Science、Angewandte Chemie International Edition、Chemical Engineering Journal、Carbon、ACS Applied Materials and Interfaces等国际学术期刊。

2、油气催化转化材料：研究石油化工中脱硫、脱氮过程以及高附加值精细化工过程（如甲醇氧化等）的催化机理和高效催化剂的设计开发。其相关成果已发表在Journal of Catalysis、Journal of Materials Chemistry A、Applied Catalysis B: Environmental、Microporous and Mesoporous Materials等国际学术期刊。

3、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Journal of Materials Chemistry A、TheJournal of Physical Chemistry C、Applied Surface Science等国际学术期刊。

 ◎教育经历

2006.09-2009.07，kaiyun体育登录网页入口（华东），化学工程与技术，博士

2003.09-2006.07，kaiyun体育登录网页入口（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

2011.12-至今，kaiyun体育登录网页入口（华东），副教授

2018.09-2019.09，美国伊利诺伊大学香槟分校，访问学者

2009.07-2011.11，kaiyun体育登录网页入口（华东），讲师

 ◎学术兼职

教育部学位论文评审专家、中国技术市场协会科技成果评价专家、中国化工学会会员、中国化工学会化工新材料委员会会员、kaiyun体育登录网页入口报青年编委、《Nature》《Chemical Engineering Journal》《Green Chemistry》《Applied Energy》《Applied Surface Science》《Catalysis Science & Technology》《Journal of Physical Chemistry C》《Physical Chemistry Chemical Physics》《Computational Materials 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《能源材料工程前沿进展》。

 ◎指导研究生及博士后

累计指导硕士生10余人，其中博士职工1人（Muhammad Hayat）。

 ◎承担项目

1、国家自然科学基金项目5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。

2023.01—2026.12，高性能铝硒电池关键共性问题的研究（项目编号52277229），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，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，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。

2、山东省自然科学基金5项

2023.01—2025.12，用于碱性燃料电池阳极的镍基高熵合金催化性能研究（项目编号ZR2022MB094），主持，在研。

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，结题。

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，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

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，结题。

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，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，结题。

4、kaiyun体育登录网页入口基金3项

2019.01—2021.12，用于电化学氧还原的IV和V族金属氧化物/MXene纳米催化剂研究（项目编号19CX05001A），主持，结题。

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，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，结题。

5、企业技术开发项目2项

2021.06—2022.12，超大介孔孔容氧化铝纳米纤维载体的开发及应用（项目编号HX20210313），参与，结题。

2019.11—2020.09，质子交换膜燃料电池阴极高效催化剂的研究开发（项目编号JM201910001），参与，结题。

 ◎获奖情况

1、教学奖励：

理学院优秀青年教师教案，2012年；理学院青年教师教案一等奖，2013年；kaiyun体育登录网页入口（华东）教学成果一等奖，2019年。

2、科研奖励：

kaiyun体育登录网页入口（华东）优秀本科毕业设计指导教师，2022年、2014年。

 ◎荣誉称号

2012.12，kaiyun体育登录网页入口（华东）青年骨干教师；2014.12，kaiyun体育登录网页入口（华东）优秀工会干部；2016.12，kaiyun体育登录网页入口（华东）优秀班主任；2023.01，2022年度材料学院疫情防控工作先进个人；2023.03，2022年度材料学院先进个人。

 ◎论文

1) 第一作者和/或通讯作者论文

[58] Xiaoning Wang,^#Lianming Zhao,^# Xuejin Li,^# Yong Liu, Yesheng Wang, Qiaofeng Yao, Jianping Xie, Qingzhong Xue, Zifeng Yan, Xun Yuan,* Wei Xing.* Atomic-precision Pt₆ nanoclusters for enhanced hydrogen electro-oxidation. Nature Communications 2022, 13, 1596.

[57] Dongqing Kong, Tonghui Cai, Haodong Fan, Haoyu Hu, Xiaohui Wang, Yongpeng Cui, Dandan Wang, Yesheng Wang, Han Hu, Mingbo Wu, Qingzhong Xue, Zifeng Yan, Xuejin Li,* Lianming Zhao,* Wei Xing.* Polycyclic aromatic hydrocarbons as a new class of promising cathode materials for aluminum-ion batteries. Angewandte Chemie International Edition 2022, 61, e202114681.

[56] Lulu Chen, Yichao Huang,* Yanping Ding, Ping Yu, Fang Huang, Wenbo Zhou, Limin Wang, Yangyang Jiang, Haitao Li, Hanqing Cai, Lin Wang, Hang Wang, Meihong Liao,* Lianming Zhao,* Zhuangjun Fan.* Interfacial engineering of atomic platinum doped molybdenum carbide quantum dots for high-rate and stable hydrogen evolution reaction in proton exchange membrane water electrolysis. 2023, Nano Research https://doi.org/10.1007/s12274-023-5666-2.

[55] Jiajun Wang,^# Jing Xu,^# Bingyu Li, Meixin Lin, Tao Wang, Yuchao Zhen, Zhenyu Huang,Wei Xing, Lianming Zhao.* Theoretical study of catalytic performance of WN MXenes as cathodes for Li-O₂ batteries: Effects of surface functionalization and atomic layers. Applied Surface Science 2023, 638, 158027.

[54] Peng Bai,* Zhenxiang Zhao, Yonghui Zhang, Zhengke He, Yonghui Liu, Chunzheng Wang, Shixingwang Ma, Pingping Wu,* Lianming Zhao,* ****************, and Zifeng Yan. Rational design of highly efficient PdIn−In₂O₃ interfaces by a capture-alloying strategy for benzyl alcohol partial oxidation. ACS Applied Materials & Interfaces 2023, 15, 19653–19664.

[53] Lianming Zhao,* Yanfu Tong, Yanping Ding, Weichao Kong, Jianjun Wang, Bingyu Li, Yuchao Zhen, Jing Xu,* Wei Xing. Designing interface structures of nickel with transition metal nitrides for enhanced hydrogen electro-oxidation. Surfaces and Interfaces 2023, 37, 102659.

[52] Yanfu Tong,^# Jing Xu,^# Yanping Ding, Weichao Kong, Bingyu Li, Jiajun Wang, Wei Xing, Lianming Zhao.* Theoretical insights into the hydrogen oxidation reaction on single metal atoms anchored on the edge of MoS₂ nanosheets. Computational Materials Science 2023, 218, 111921.

[51] Yichao Huang,* Wenbo Zhou, Weichao Kong, Lulu Chen, Xiaolong Lu, Hanqing Cai, Yongrui Yuan, Lianming Zhao,* Yangyang Jiang, Haitao Li, Limin Wang, Lin Wang, Hang Wang, Jiangwei Zhang,* Jing Gu,* and Zhuangjun Fan.* Atomically interfacial engineering on molybdenum nitride quantum dots decorated N-doped graphene for high-rate and stable alkaline hydrogen production. Advanced Science 2022, 2204949.

[50] Yongpeng Cui,^#Lianming Zhao,^# Bin Li, Wenting Feng, Tonghui Cai, Xuejin Li, Huanlei Wang, Debin Kong, Zhuangjun Fan, Linjie Zhi, Zifeng Yan, Qingzhong Xue,* Wei Xing.* Tailored MoS₂ bilayer grafted onto N/S-doped carbon for ultra-stable potassium-ion capacitor. Chemical Engineering Journal 2022, 450, 137815.

[49] Lianming Zhao,* Xiaonan Han, Yanfu Tong, Yanping Ding, Weichao Kong, Jiajun Wang, Bingyu Li,  Jing Xu,* Peng Bai, Xing Wei. Constructing dual active sites for synergistic electrocatalysis of hydrogen oxidation: single-metal-atoms anchored on WC₂O₂ Mxene. Materials Chemistry Frontiers 2022, 6, 2458−2467.

[48] Yanping Ding, Lianming Zhao,* Yanfu Tong, Weichao Kong, Bingyu Li, Jiajun Wang, Xiaonan Han, Wei Xing, Jing Xu. Designing high-performance Se-decorated edges of MoSe₂ nanostripes for the hydrogen oxidation reaction: effect of transition metal doping. The Journal of Physical ChemistryC 2022, 126, 13617−13628.

[47] Weichao Kong,^# Jing Xu,^# Yanfu Tong, Yanping Ding, Jiajun Wang, Bingyu Li, Wei Xing, Lianming Zhao.* Constructing dual active sites for efficient alkaline hydrogen evolution: single-metal-atoms supported on BC₂N monolayers. Physical Chemistry Chemical Physics 2022, 24, 29141.

[46] Lianming Zhao,* Xiaonan Han, Weichao Kong, Yanfu Tong, Yanping Ding, Jiajun Wang, Bingyu Li, Yonghui Liu, Jing Xu,* Wei Xing. Graphene supported single metal atom catalysts for the efficient hydrogen oxidation reaction in alkaline media. Catalysis Science & Technology2022, 12: 530–541.

[45] Pingping Wu, Zhengke He, Yonghui Liu, Lei Song, Chunzheng Wang, Edgar Muhumuza, Peng Bai,* Lianming Zhao,* ****************, Zifeng Yan. Compatibility between activity and selectivity in catalytic oxidation of benzyl alcohol with Au−Pd nanoparticles through redox switching of SnOx. ACS Applied Materials & Interfaces 2021, 13, 49780−49792.

[44] Yu Zhang,^#Lianming Zhao,^# Xuyang Wang, Xiaoning Wang, Honglin Li, Han Hu, Zhuangjun Fan, Weixing,* Zifeng Yan.* Boosted energy storage via carbon surface passivation" has been accepted for publication in Carbon. Carbon 2021, 185: 105–112.

[43] Xiaoning Wang, Xuejin Li, Tonghui Cai, Yongpeng Cui, Dongqing Kong, Jing Xu, Haoyu Hu, Yesheng Wang, Han Hu, Xiuli Gao, Yanpeng Li, Qingzhong Xue, Zifeng Yan, Lianming Zhao,* Wei Xing.* Enhancing hydrogen oxidation electrocatalysis of nickel-based catalyst by simultaneous chemical anchoring and electronic structure regulation. Chemical Engineering Journal 2021, 425: 130654.

[42] Yesheng Wang, Yongpeng Cui, Dongqing Kong, Xiaoning Wang, Bin Li, Tonghui Cai, Xuejin Li, Jing Xu, Yanpeng Li, Youguo Yan, Han Hu, Mingbo Wu, Qingzhong Xue, Zifeng Yan, Lianming Zhao,* Wei Xing.* Stimulation of surface terminating group by carbon quantum dots for improving pseudocapacitance of Ti₃C₂T_x MXene based electrode. Carbon 2021, 180: 118–126.

[41] Lianming Zhao,* Yonghui Liu, Xiaonan Han, Yanping Ding, Weichao Kong, Yanfu Tong, Jing Xu,* Wei Xing. Theoretical study of the alkaline hydrogen oxidation reaction on Ni-based nanocluster catalysts: Effects of graphene supports and dopants. Applied Surface Science 2021, 567: 150895.

[40] Pingping Wu, Haijun Liu, Yunxiang Cao, Shibo Xi, Zhiheng Li, Zhengke He, Lei Song, Jing Xu, Peng Bai*, Lianming Zhao,* ****************, Zifeng Yan.Mesostructured cellular foam silica supported Au–Pt nanoalloy: Enrichment of D-state electrons for promoting the catalytic synergy.Microporous and Mesoporous Materials 2021, 316: 110982.

[37] Lianming Zhao,* Haijun Liu, Yonghui Liu, Xiaonan Han, Jing Xu, Wei Xing, and Wenyue Guo*. Mechanistic insights into the hydrogen oxidation reaction on PtNi alloys in alkaline media: A first-principles investigation. ACS Applied Materials & Interfaces 2020, 12, 40248−40260.

[36] Haijun Liu, Lianming Zhao,* Yonghui Liu, Jing Xu, Houyu Zhu, Wenyue Guo*. Enhancing hydrogen evolution activity by doping and tuning the curvature of manganeseembedded carbon nanotubes. Catalysis Science & Technology 2019 9: 5301–5314.

[35] Lianming Zhao, Sheng Guo, Haijun Liu, Houyu Zhu, Saifei Yuan, and Wenyue Guo.* Density functional study of hydrogen evolution on cobalt-embedded carbon nanotubes: effects of doping and surface curvature. ACS Applied Nano Materials2018, 1: 6258−626.

[34] Xiuping Liu, Zhenyu Xiao, Jing Xu, Wenbin Xu, Pengpeng Sang, Lianming Zhao,^* Houyu Zhu, Daofeng Sun,* Wenyue Guo.* A NbO-type copper metal–organic framework decorated with carboxylate groups exhibiting highly selective CO₂ adsorption and separation of organic dyes. Journal of Materials Chemistry A 2016, 4: 13844–13851.

[33] Xiuping Liu, Weidong Fan, Minghui Zhang, Guixia Li, Haijun Liu, Daofeng Sun, Lianming Zhao,* Houyu Zhu and Wenyue Guo.* Enhancing light hydrocarbon storage and separation through introducing Lewis basic nitrogen sites within a carboxylate-decorated copper–organic framework. Materials Chemistry Frontiers2018, 2: 1146–1154.

[32]Lianming Zhao,* Shengping Wang, Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Yuhua Chi, Xiaoqing Lu, Wenyue Guo. The oxidation of methanol on PtRu(111): a periodic density functional theory investigation. TheJournal of Physical Chemistry C2015, 119: 20389–20400.

[31]Wenbin Xu, Qiuyue Ding, Pengpeng Sang, Jing Xu, Zemin Shi, Lianming Zhao,* Yuhua Chi, Wenyue Guo.^*The effect of modified metal center in ligand for CO₂ capture in novel Zr-based porphyrinic metal-organic frameworks: a computational investigation. The Journal of Physical Chemistry C 2015, 119 (35) : 20389–20400.

[30] Lianming Zhao∗, Pengpeng Sang, Sheng Guo, Xiuping Liu, Jing Li, Houyu Zhu, Wenyue Guo.^∗Promising monolayer membranes for CO₂/N₂/CH₄ separation: graphdiynes modified respectively with hydrogen, fluorine, and oxygen atoms. Applied Surface Science 2017, 405: 455–464.

[29] Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Jing Xu, Lianming Zhao,* Xiaoli He, Wenyue Guo. Insight into the reaction mechanisms of methanol on PtRu/Pt(111): A density functional study. Applied Surface Science 2016, 369: 257–266.

[28] Lianming Zhao, Zhaochun Liu, Wenyue Guo,^* Lizhen Zhang, Fengyun Zhang, Houyu Zhua, Honghong Shan.^* Theoretical investigation of the gas-phase Mn⁺- and Co⁺-catalyzed oxidation of benzene by N₂O. Physical Chemistry Chemical Physics2009, 11(21): 4219–4229.

[27] Pengpeng Sang, Lianming Zhao,* Jing Xu, Zemin Shi, Sheng Guo, Yanchen Yu, Houyu Zhu, Zifeng Yan, Wenyue Guo,* Excellent membranes for hydrogen purification: dumbbell-shaped porous -graphynes. International Journal of Hydrogen Energy2017, 42: 5168–5176.

[26] Lianming Zhao, Wenyue Guo,^* Rongrong Zhang, Shujuan Wu, Xiaoqing Lu. Theoretical investigation of the decarbonylation of acetaldehyde by Fe⁺ and Cr⁺. ChemPhysChem 2006, 7(6): 1345–1354.

[25] Jing Xu, Sheng Guo, Fei Hou, Jing Li, Lianming Zhao.* Methanol oxidation on the PtPd(111) alloy surface: a density functional theory study. International Journal of Quantum Chemistry 2018,118: e25491.

[24] Jing Xu, Pengpeng Sang, Wei Xing, Zemin Shi, Lianming Zhao,* Wenyue Guo, Zifeng Yan.^* Insights into the H₂/CH₄ separation through two-dimensional graphene channels: influence of edge functionalization. Nanoscale Research Letters 2015, 10: 492.

[23] Jing Xu, Wei Xing, Lianming Zhao,* Feifei Guo, Xiaozhong Wu, Wenbin Xu, Zifeng Yan.^* The CO₂ storage capacity of the intercalated diaminoalkane graphene oxides: a combination of experimental and simulation studies. Nanoscale Research Letters2015, 10:318.

[22] Xiuping Liu, Xue Li, Jing Li, Guixia Li, Sheng Guo, Houyu Zhu, Lianming Zhao,* Chunlian Hao, and Wenyue Guo1.* Anionic NbO-type copper organic framework decorated with carboxylate groups for light hydrocarbons separation under ambient conditions. Journal of Materials Science 2018, 53:8866–8877.

[21] Jing Xu, Sainan Zhou, Pengpeng Sang, Jing Li, and Lianming Zhao,* Inorganic graphenylene as a promising novel boron nitrogen membrane for hydrogen purification: a computational study. Journal of Materials Science 2017, 52: 10285–10293. (Cover Paper)

[20] Jing Xu, Wei Xing, Haifeng Wang, Wenbin Xu, Qiuyue Ding, Lianming Zhao,* Wenyue Guo, Zifeng Yan.* Monte Carlo simulation study of the halogenated MIL-47(V) frameworks: influence of functionalization on H₂S adsorption and separation properties. Journal of Materials Science2016, 51: 2307–2319.

[19] Hongguang Sui, Fengyun Zhang, Fei Hou, Lianming Zhao,* Wenyue Guo, Jun Yao.^*Theoretical investigation of the methanol decomposition by Fe⁺ and Fe(C₂H₄)⁺: a π-type ligand effect. The Journal of Physical Chemistry A 2015, 119: 10204–10211.

[18] Lianming Zhao,* Min Tan, Juan Chen, Qiuyue Ding, Xiaoqing Lu, Yuhua Chi, Guangwu Yang, Wenyue Guo,^* Qingtao Fu. The competitive O-H versus C-H bond activation of ethanol and methanol by VO₂⁺ in gas-phase: a DFT study.The Journal of Physical Chemistry A2013, 117: 5161−5170.

[17] Lianming Zhao,* Xiaoqing Lu, Yuanyuan Li, Juan Chen, Wenyue Guo.^* On the gas-phase Co⁺-mediated oxidation of ethane by N₂O: A mechanistic study. The Journal of Physical Chemistry A2012, 116:3282–3289.

[16] Yuanyuan Li, Wenyue Guo,^*Lianming Zhao,*Zhaochun Liu, Xiaoqing Lu, Honghong Shan. Theoretical investigation of the reaction of Mn⁺ with ethylene oxide. The Journal of Physical Chemistry A 2012, 116(1): 512–519.

[15] Zhaochun Liu, Wenyue Guo,^*Lianming Zhao,* Honghong Shan. Theoretical investigation of the oxidation of propane by FeO⁺. The Journal of Physical Chemistry A 2010, 114(7): 2701–2709.

[14] Lianming Zhao, Yong Wang, Wenyue Guo,^* Honghong Shan,^* Xiaoqing Lu, Tianfang Yang. Theoretical investigation of the Fe⁺-catalyzed oxidation of acetylene by N₂O. The Journal of Physical Chemistry A2008, 112(25): 5676–5683.

[13] Lianming Zhao, Wenyue Guo,^* Tianfang Yang, Xiaoqing Lu. Theoretical survey of the potential energy surface of methyl nitrite + Cu⁺ reaction. The Journal of Physical Chemistry A2008, 112(3): 533–541.

[12] Yuhua Chi,* Lianming Zhao,* Houyu Zhu, Wenyue Guo.* Effect of alloying on the catalytic properties of Pt-Ni bimetallic subnanoclusters: a theoretical investigation. Theoretical Chemistry Accounts 2017, 136: 111.

[11] Fengyun Zhang,* Hongguang Sui, Lianming Zhao,* Yahui Guo, Li Tang, Wenyue Guo. Theoretical investigation of the reaction of ethanol with ground state Co⁺(³F). Theoretical Chemistry Accounts2016 135:245.

[10] Lianming Zhao,* Qiuyue Ding, Wenbin Xu, Pengpeng Sang, Xiaoli He, Zemin Shi, Yuhua Chi, Xiaoqing Lu, Wenyue Guo. The ligand effect on the selective C–H versus C–C bond activation of propane by NiBr⁺: a theoretical study. Theoretical Chemistry Accounts2015, 134:27.

[9] Haifeng Wang, Lianming Zhao,* Wenbin Xu, Shengping Wang, Qiuyue Ding, Xiaoqing Lu, Wenyue Guo. The properties of the bonding between CO and ZIF8 structures: a density functional theory study. Theoretical Chemistry Accounts 2015, 134:27.

[8] Lianming Zhao,* Wenyue Guo,* Zhaochun Liu, Yuanyuan Li, Xiaoqing Lu. Theoretical study of the gas-phase Fe⁺-mediated oxidation of ethane by N₂O. Theoretical Chemistry Accounts2011, 128(3): 349–358.

[7] Lianming Zhao, Zhaochun Liu, Wenyue Guo,^* Xiaoqing Lu, Xianqing Lin, Honghong Shan.^* Mechanisms for the Ni⁺-mediated oxidation of benzene to phenol by N₂O. Chemical Physics Letters2008, 463(1-3): 54–59.

[6] Lianming Zhao, Rongrong Zhang, Wenyue Guo,^* Xiaoqing Lu. The oxidation pathways of Ti⁺ by acetaldehyde in the gas phase: A density functional theory investigation. Chemical Physics Letters 2006, 431(1-3): 56–61.

[5] Lianming Zhao, Rongrong Zhang, Wenyue Guo,^* Shujuan Wu, Xiaoqing Lu. Does the Co⁺-assisted decarbonylation of acetaldehyde occur via C-C or C-H activation? A theoretical investigation using density functional theory. Chemical Physics Letters2005, 414(1-3): 28–33.

[4] Fengyun Zhang, Lianming Zhao,* 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. Computational and Theoretical Chemistry2013, 1023: 29–37.

[3] Jing Xu, Pengpeng Sang, Lianming Zhao,* Wenyue Guo, Fei Qi, Wei Xing, Zifeng Yan.^* Vacuum ultraviolet photofragmentation of octadecane: photoionization mass spectrometric and theoretical investigation. Applied Petrochemical Research 2015, 5, 305–311.

[2] Jing Xu, Jing Li, Haijun Liu, Lianming Zhao.* Nitrogen-modified graphdiyne as a promising membrane for helium separation: first-principles and molecular dynamics simulations. ICNFCM, 2017, Hong Kong.

[1] Jing Xu, Pengpeng Sang, Lianming Zhao,*Wei Xing, Zifeng Yan.^* Adsorption and seperation of H₂S in HKUST-1 metal−organic frameworks: a Monte Carlo simulation study. ISCEMP 2015, Yang Zhou, China.

2）合作论文

[65] Xiaoning Wang^#, Yanfu Tong^#, Xuejin Li*, Lianming Zhao, Yongpeng Cui, Yesheng Wang, Haoyu Hu, Tonghui Cai, Mingbo Wu, Han Hu, Qingzhong Xue, Zifeng Yan, Wei Xing*. Trace nitrogen-incorporation stimulates dual active sites of nickel catalysts for efficient hydrogen oxidation electrocatalysis. Chemical Engineering Journal 2022, 445, 136700.

[64] Tongge Li, Tonghui Cai,* Haoyu Hu, Xuejin Li, Dandan Wang, Yu Zhang, Yongpeng Cui,  Lianming Zhao, Wei Xing, Zifeng Yan*. Multivalent cationic and anionic mixed redox of an Sb₂S₃ cathode toward high-capacity aluminum ion batteries. Journal of Materials Chemistry A 2022, 10, 10829–10836.

[63] Peng Bai*, Miaomiao Yang, Xuejiao Chen, Yonghui Liu, Wei Yang, Lianming Zhao, Pingping Wu, Chunzheng Wang, ****************, Zifeng Yan*. Modulation of surface chemistry by boron modification to achieve a superior VO_X/Al₂O₃ catalyst in propane dehydrogenation. Catalysis Today 2022, 402, 248–258.

[62] Tongge Li, Haoyu Hu, Tonghui Cai, Xiaoqi Liu, Yu Zhang, Lianming Zhao, Wei Xing, and Zifeng Yan* Ultrafast and long-cycle stable aluminum polyphenylene batteries. ACS Applied Materials & Interfaces 2022, 14, 30927−30936.

[61] Lei Fan, Lianming Zhao, Yuchao Lv, Tinghu Wang, Yupeng Tian, Jianye Fu, Xinmei Liu*. Ionic liquid and lysine co-assisted synthesis of the highly dispersed Ni/SAPO-11 catalyst. Inorganic Chemistry Frontiers 2022,9, 3679–3691.

[60] Ye Yang, Yuchao Lyu, Lianming Zhao, Weilong Zhan, Lei Fan, Furang Li, Xinmei Liu*, Fuel 2022, 318, 123568.

[59] Tong Zhang^#, Tonghui Cai^#*, Wei Xing, Tongge Li, Baoqiang Liang, Haoyu Hu, Lianming Zhao, Xuejin Li, Zifeng Yan*. A rechargeable 6-electron Al–Se battery with high energy density. Energy Storage Materials 2021, 41, 667–676.

[58] Yu Gu, Haijun Liu, Miaomiao Yang, Zhipeng Maa, Lianming Zhao, Wei Xing, Pingping Wu, Xinmei Liu, ****************, Peng Bai*, Zifeng Yan.* Highly stable phosphine modified VO_x/Al₂O₃ catalyst in propane dehydrogenation. Applied Catalysis B: Environmental2020, 274: 119089.

[57] Yuxiang Liu, Dejiang Zheng, Lianming Zhao, Peng Peng, Xiaosheng Wang, Lu Li, Shitao Yu*, Shiwei Liu, Xinmei Liu*, Zifeng Yan. Effect of fluoride ions on the stability of SAPO-11 molecular sieves. Microporous and Mesoporous Materials2020, 306: 110461.

[56] Houyu Zhu*, Yongchun Hou, Hao Ren, Dongyuan Liu, Xin Li, Lianming Zhao, Yuhua Chi, Wenyue Guo*. Theoretical investigation on H₂ oxidation mechanisms over pristine and Smdoped CeO₂(1 1 1) surfaces. Applied Surface Science2020, 511: 145388.

[55] Houyu Zhu, Yanchen Yu, Guixia Li, Xiaoqing Lu,* Dongyuan Liu, Xuefei Ding, Lianming Zhao, Yuhua Chi, Wenyue Guo*. Unraveling the active site and mechanism for C−S bond activation in alumina-supported Pt catalysts: Ab initio insights into catalytic desulfurization. Journal of Physical Chemistry C 2020, 124, 446−458.

[54] Edgar Muhumuza, Pingping Wu, Tian Nan, Lianming Zhao, Peng Bai,* ****************, Zifeng Yan, Industrial & Engineering Chemistry Research 2020, 59, 21322−21332.

[53] Pingping Wu, Yunxiang Cao, Lianming Zhao, Yue Wang, Zhengke He, Wei Xing, Peng Bai,* ****************, Zifeng Yan, Formation of PdO on Au–Pd bimetallic catalysts and the effect on benzyl alcohol oxidation. Journal of Catalysis2019, 375: 32–43.

[52] Jing Xu, Xiaochen Li, Xuejin Li*, Shuo Li, Lianming Zhao, Dandan Wang, Wei Xing, Zifeng Yan*. Free-standing cotton-derived carbon microfiber@nickel-aluminum layered double hydroxides composite and its excellent capacitive performance. Journal of Alloys and Compounds 2019, 787: 27-35.

[51] Jing Xu, Yue Wang, Yunxiang Cao, Zhengke He, Lianming Zhao, Ubong Jerome Etim, Peng Bai*, Zifeng Yan, Pingping Wu*. What is the effect of Sn and Mo oxides on gold catalysts for selective oxidation of benzyl alcohol? NewJournal of Chemistry2019, 43: 2591-2599.

[50] Houyu Zhu, Guixia Li, Yongqing Gong, Xin Li, Xuefei Ding, Xiaoqing Lu*, Lianming Zhao, Yuhua Chi, Wenyue Guo*. Theoretical investigation on denitrifcation mechanism of piperidine: Efects of methylation versus protonation on C–N bond activation. Catalysis Letters 2019, https://doi.org/10.1007/s10562-019-02960-y.

[49] Tonghui Cai, Lianming Zhao, Haoyu Hu, Tongge Li, Xiaochen Li, Sheng Guo, Yanpeng Li, Qingzhong Xue, Wei Xing,* Zifeng Yan,* Lianzhou Wang. Stable CoSe₂/carbon nanodice@reduced grapheme oxide composites for high-performance rechargeable aluminum-ion batteries. Energy & Environmental Science 2018, 11: 2341–2347.

[48] Houyu Zhu, Wenyue Guo,^* Ming Li, Lianming Zhao, Shaoren Li, Yang Li, Xiaoqing Lu, Honghong Shan.^* Density functional theory study of the adsorption and desulfurization of thiophene and its hydrogenated derivatives on Pt(111): Implication for the mechanism of hydrodesulfurization over noble metal catalysts. ACS Catalysis 2011, 1(11): 1498–1510.

[47] Fuling Liu, Yuwen Xu, Lianming Zhao, Liangliang Zhang, Wenyue Guo,^* Rongming Wang, Daofeng Sun.^* Porous barium–organic frameworks with highly efficient catalytic capacity and fluorescence sensing ability. Journal of Materials Chemistry A 2015, 3: 21545–21552.

[46] Peng Bai,^* Pingping Wu, Wei Xing, Daolan Liu, Lianming Zhao, Youhe Wang, Benjing Xu, Zifeng Yan, Xiu Song Zhao.^*Synthesis and catalytic properties of ZSM-5 zeolite with hierarchical pores prepared in the presence of n-hexyltrimethylammonium bromide. Journal of Materials Chemistry A 2015, 3: 18586–18597.

[45] Yong Dang, Wenyue Guo,* Lianming Zhao, Houyu Zhu. Porous carbon materials based on graphdiyne basis units by the incorporation of the functional groups and Li atoms for superior CO₂ capture and sequestration. ACS Applied Material Interfaces2017, 9: 30002−30013.

[44] Rongming Wang, Qingguo Meng, Liangliang Zhang, Haifeng Wang, Fangna Dai, Wenyue Guo,^*Lianming Zhao, Daofeng Sun.^* Investigation of the effect of pore size on gas uptake in two fsc metal-organic frameworks. Chemical Communications 2014, 50: 4911–4914.

[43] Yuxiang Liu, Lu Xu, Lianming Zhao, Ling Wei, Xinmei Liu,* Zifeng Yan. Substituting effect of Ce³⁺ on the AlPO-11 molecular sieve. Catalysis Science & Technology 2016, 6: 3821–3831.

[42] Yuhua Chi, Lianming Zhao, Xiaoqing Lu, Changhua An, Wenyue Guo,^* Yunqi Liu,^* Chi-Man Lawrence Wu. Effects of subnanometer silver clusters on photocatalyst AgBr(110) surface: a theoretical investigation. Catalysis Science & Technology 2015, 5: 4821–4829.

[41] Haichuan Liu, Yihua Hu, Shihe Yang,^* Wenyue Guo,^* Xiaoqing Lu, Lianming Zhao. Experimental and computational studies of intra-compex reactions in Mg⁺(primary, secondary alkylamine) induced by photoexcitation of Mg⁺. Chemistry - A European Journal2005, 11(21): 6392–6406.

[40] Xuejin Li, Meiyi Xin, Sheng Guo, Tonghui Cai, Dongfeng Du, Wei Xing,* Lianming Zhao, Wenyue Guo, Qingzhong Xue, Zifeng Yan.* Ingight of synergistic effect of different active metal ions in layered double hydroxides on the capacitive performance. Electrochimica Acta 2017, https://doi.org/10.1016/j.electacta.2017.09.075.

[39] Feifei Guo, Wei Xing,^* Jin Zhou, Lianming Zhao, Jingbin Zeng, Zhen Liu, Qingzhong Xue, Zifeng Yan.^*Studies  in  the  capacitance  properties  of  diaminoalkane-intercalated graphene.Electrochimica Acta. 2014, 148: 220–227.

[38] Guixia Li, Houyu Zhu,* Lianming Zhao, Wenyue Guo,* Huifang Ma, Yanchen Yu, Xiaoqing Lu, Yunjie Liu. Theoretical survey of the thiophene hydrodesulfurization mechanism on clean and single-sulfur-atom-modified MoP(001).The Journal of Physical Chemistry C2016, 120: 23009−23023.

[37] Ming Li, Wenyue Guo,^* Ruibin Jiang, Lianming Zhao, Xiaoqing Lu, Houyu Zhu, Dianling Fu, Honghong Shan.^* Density functional study of ethanol decomposition on Rh(111). The Journal of Physical Chemistry C 2010, 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): a density functional investigation. The Journal of Physical Chemistry C2010, 114(18): 8440–8448.

[35] Ruibin Jiang, Wenyue Guo,^* Ming Li, Houyu Zhu, Jing Li, Lianming Zhao, Dianling Fu, Honghong Shan.^* Density functional study of the reaction of SO₂ on Ir(111). The Journal of Physical Chemistry C 2009, 113(42): 18223–18232.

[34] Houyu Zhu, Xiaoqing Lu,^* Wenyue Guo,^* Longfei Li, Lianming Zhao, Honghong Shan. Theoretical insight into the desulfurization of thiophene on Pt(110): a density functional investigation. Journal of Molecular Catalysis A:Chemical2012, 363-364: 18−25.

[33] Ruibin Jiang, Wenyue Guo,^* Ming Li, Houyu Zhu, Lianming Zhao, Xiaqing Lu, Honghong Shan.^*Methanol dehydrogenation on Rh(111): A density functional and microkinetic modeling study. Journal of Molecular Catalysis A: Chemical2011, 344(1-2): 99–110.

[32] Guixia Li, Lianming Zhao, Houyu Zhu,* Xiuping Liu, Huifang Ma, Yanchen Yu, Wenyue Guo.* Insight into thiophene hydrodesulfurization on clean and S-modified MoP(010): a periodic density functional theory study. Physical Chemistry Chemical Physics2017, 19: 17449–17460.

[31] Zhigang Deng, Xiaoqing Lu,^* Zengqiang Wen, Shuxian Wei, Yunjie Liu, Dianling Fu, Lianming Zhao, Wenyue Guo.^* Mechanistic insight into the hydrazine decomposition on Rh(111): effect of reaction intermediate on catalytic activity. Physical Chemistry Chemical Physics2013, 15: 16172–16182.

[30] Xiaoqing Lu,^* Li Liu, Yang Li, Wenyue Guo,^*Lianming Zhao, Honghong Shan. Theoretical analysis of the conversion mechanism of acetylene to ethylidyne on Pt(111). Physical Chemistry Chemical Physics 2012, 14: 5642–5650.

[29] Wen Jiang, Changhua An,^* Junxue Liu, Shutao Wang, Lianming Zhao, Wenyue Guo,^* Jinxiang Liu. Facile aqueous synthesis of beta-AgI nanoplates as efficient visible-light-responsive photocatalyst. Dalton Transactions 2014, 43: 300–305.

[28] Wenyue Guo,^* Ming Li, Xiaoqing Lu, Houyu Zhu, Yang Li, Shaoren Li, Lianming Zhao. Ethanol decomposition on a Pd(110) surface: a density functional theory investigation. Dalton Transactions2013, 42: 2309–2318.

[27] Houyu Zhu, Wenyue Guo,^* Ruibin Jiang, Lianming Zhao, Xiaoqing Lu, Ming Li, Dianling Fu, Honghong Shan.^* Decomposition of methanthiol on Pt(111): a density functional investigation. Langmuir2010, 26(14): 12017–12025.

[26] Ming Li, Wenyue Guo,^* Ruibin Jiang, Lianming Zhao, and Honghong Shan.^* Decomposition of ethanol on Pd(111): a density functional theory study. Langmuir 2010, 26(3): 1879–1888.

[25] Yang Li, Wenyue Guo,^* Houyu Zhu, Lianming Zhao, Ming Li, Shaoren Li, Dianling Fu, Xiaoqing Lu, Honghong Shan.^* Initial hydrogenations of pyridine on MoP(001): a density functional study.Langmuir 2012, 28 (6): 3129–3137.

[24] Yong Dang, Lianming Zhao, Xiaoqing Lu, Jing Xu,^∗ Pengpeng Sang, Sheng Guo, Houyu Zhu, Wenyue Guo.^∗Molecular simulation of CO₂/CH₄ adsorption in brown coal: Effect of oxygen-, nitrogen-, and sulfur-containing functional groups. Applied Surface Science 2017, 423: 33–42.

[23] Yuhua Chi,^∗Lianming Zhao, Xue Li, Houyu Zhu, Wenyue Guo.^∗ First principles study of the Ag nanoclusters adsorption effect on the photocatalytic properties of AgBr(110) surface. Applied Surface Science 2018, 440: 907–915.

[22] Yuhua Chi, Lianming Zhao, Xiaoqing Lu, Wenyue Guo,^* Yunqi Liu,^* Chi-Man Lawrence Wu. Effects of atomic Ag on AgBr photocatalyst surfaces: a theoretical survey. RSC Advances2014, 4: 33134–33143.

[21] Juan Chen, Liangyuan Jia, Lianming Zhao, Xiaoqing Lu, Wenyue Guo,^* Junjie Weng, Fei Qi.^* Analysis of petroleum aromatics by laser-induced acoustic desorption/tunable synchrotron vacuum ultraviolet photoionization mass spectrometry. Energy & Fuels2013, 27: 2010−2017.

[20] Fengyun Zhang, Wenyue Guo,^*Lianming Zhao, Xianqing Lin, Lizhen Zhang, Houyu Zhu, Honghong Shan.^*Theoretical survey of the potential energy surface of Ti⁺ + methanol reaction. The Journal of Physical Chemistry A2009, 113(25): 7103–7111.

[19] Xiaoqing Lu, Wenyue Guo,^* Tianfang Yang, Lianming Zhao, Senchang Du, Ling Wang, Honghong Shan.^* Gas-phase reactions of Co⁺ with ethylamine: a theoretical approach to the reaction mechanisms of transition metal ions with primary amines. The Journal of Physical Chemistry A 2008, 112(23): 5312–5321.

[18] Yan Ma, Wenyue Guo,^*Lianming Zhao, Songqing Hu, Jun Zhang, Qingtao Fu, Xiangfeng Chen. Theoretical survey of the gas-phase reactions of allylamine with Co⁺. The Journal of Physical Chemistry A2007, 111(28): 6208–6216.

[17] Xiangfeng Chen, Wenyue Guo,^*Lianming Zhao, Qingtao Fu, Yan Ma. Reaction of acetaldehyde with Ni⁺: An extended theoretical study of the decarbonylation mechanism of acetaldehyde by first-row transition metal ions. The Journal of Physical Chemistry A 2007, 111(18): 3566–3570.

[16] Yahui Guo, Xiaoqing Lu, Guixia Li, Lianming Zhao, Shuxian Wei, Wenyue Guo.* Theoretical design of push-pull porphyrin dyes with p-bridge modification for dye-sensitized solar cells.Journal of Photochemistry and Photobiology A: Chemistry2017, 332: 232–240.

[15] Yuhua Chi, Lianming Zhao, Xiaoqing Lu, Changhua An, Wenyue Guo,^* Chi-Man Lawrence Wu. Effect of alloying on the stabilities and catalytic properties of Ag–Au bimetallic subnanoclusters: a theoretical investigation. Journal of Materials Science 2016, 51: 5046–5060.

[14] Xiaoqing Lu,^* Mingmin Zhang, Dongliang Jin,Yong Dang, Sainan Zhou, Shuxian Wei, Houyu Zhu, Lianming Zhao. Competitive adsorption of CO₂/CH₄ in porous boron nitride nanomaterials. Materials Letters2015, 161: 545–548.

[13] Chengcheng Miao, Guangwu Yang,^* Zhongheng Bu, Xiaoqing Lu, Lianming Zhao, Wenyue Guo, Qingzhong Xue. Preparation of large diameter and low density ZnS microtube arrays via a sacrificial template method. Materials Letters2014, 115: 140–143.

[12] Xiaoqing Lu, Ka-Shing Chau, Shuxian Wei, Zhigang Deng, Ning Ding, Lianming Zhao, Chi-Man Lawrence Wu,^* Wenyue Guo.^* Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells: functionalized bipyridyl chromophores. Journal of Organometallic Chemistry 2013, 741-742: 168–175.

[11] Shaoren Li, Xiaoqing Lu,^* Wenyue Guo,^* Houyu Zhu, Ming Li, Lianming Zhao, Yang Li, Honghong Shan. Formaldehyde oxidation on the Pt/TiO₂ (101) surface: a DFT investigation. Journal of Organometallic Chemistry 2012, 704: 38–48.

[10] Xiaoqing Lu, Shuxian Wei, Chi-Man Lawrence Wu,* Wenyue Guo,* Lianming Zhao. Theoretical characterization of ruthenium complexes containing functionalized bithiophene ligands for dye-sensitized solar cells. Journal of Organometallic Chemistry2011, 696: 1632–1639.

[9] Xiaoqing Lu, Wenyue Guo,^*Lianming Zhao, Xiangfeng Chen, Qingtao Fu, Yan Ma. Hydride abstraction of methylamine with Cu⁺(¹S) in the gas phase: a density functional theory study.Journal of Organometallic Chemistry 2007, 692(17): 3796–3803.

[8] Yuhua Chi, Lianming Zhao, Xiaoqing Lu, Changhua An, Wenyue Guo,^* Chi-Man Lawrence Wu. Effect of alloying on the stabilities and catalytic properties of Pt–Au bimetallic subnanoclusters: a theoretical investigation. Journal of Nanoparticle Research2016, 18: 78.

[7] Xiangfeng Chen, Wenyue Guo,^*Lianming Zhao, Qingtao Fu. Theoretical survey of the potential energy surface of Ni⁺ + acetone reaction. Chemical Physics Letters2006, 432(1-3): 27–32.

[6] Liangyuan Jia, Junjie Weng, Zhongyue Zhou, Fei Qi,^* Wenyue Guo, Lianming Zhao, Juan Chen. Note: Laser-induced acoustic desorption/synchrotron vacuum ultraviolet photoionization mass spectrometry for analysis of fragile compounds and heavy oils. Review of Scientific Instruments 2012, 83(2): 026105.

[5] ShuxianWei, Xiaoqing Lu,^* Xiaofan Shi, Zhigang Deng, Yang Shao, Lianming Zhao, Wenyue Guo,^* Chi-Man Lawrence Wu. Theoretical insight into organic dyes incorporating triphenylamine-based donors and binary -conjugated bridges for dye-sensitized solar cells. International Journal of Photoenergy 2014, http://dx.doi.org/10.1155/2014/280196.

[4] Xiaoqing Lu, Shuxian Wei, Chi-Man Lawrence Wu,^* Ning Ding, Shaoren Li, Lianming Zhao, Wenyue Guo. Theoretical insight into the spectral characteristics of Fe(II)-based complexes for dye-sensitized solar cells. part I: polypyridyl ancillary ligands. International Journal of Photoenergy2011, doi:10.1155/2011/316952.

[3] Qingtao Fu,^* Tingting He, Wenyue Guo, Lianming Zhao, Yongming Chai, Tongna Zhou, Yunqi Liu, Chenguang Liu. Theoretical study of substituent effect on acridine as one model molecule of asphaltene. Journal of Molecular Structure: THEOCHEM 2009, 906(1-3): 6–10.

[2] Wenyue Guo,^* Tao Yuan, Xiangfeng Chen, Lianming Zhao, Xiaoqing Lu, Shujuan Wu. Theoretical investigation of C-H activation in Mg⁺-CH₃X (X = H, NH₂ and CHO). Journal of Molecular Structure: THEOCHEM2006, 764(1-3): 177–186.

[1] Guixia Li, Houyu Zhu, Lianming Zhao, Wenyue Guo,* Xiaoqing Lu, Huifang Ma, Yanchen Yu. Mechanistic insight into H₂S adsorption and dissociation on MoP(010): a density functional investigation. Advanced Materials Research2017, 1142(1662-8985): 300–305.

 ◎专利

（5）赵联明、刘海军、徐静、李静、朱侯禹、匙玉华，2020.11.06，一种定量分析金属嵌入碳纳米管催化剂析氢活性的方法，中国，ZL201810459006.3。

（4）赵联明、徐静、王海峰、徐文彬、丁秋月、郭文跃，一种定量分析沸石咪唑酯骨架材料路易斯酸性的方法, 2019.06.19，中国，ZL201410440221.0。

（3）邢伟、李创、徐静、高秀丽、赵联明，一种NiMoW纳米材料及其制备方法、一种氢气电催化氧化催化 剂电极材料及其制备方法，中国，ZL201910146631.7。

（2）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。

（1）徐静、刘海军、李静、赵联明、邢伟、朱侯禹，2020.08.25，一种矿物酸插层氧化石墨烯CO₂吸附材料的制备方法，中国，ZL201810234350.2。