教授-吉林大学理论化学计算实验室

教授

刘靖尧
职  称:
教授,博士生导师
专  业:
物理化学
研究方向:
表面催化,第一性原理计算,过渡金属催化反应机理,催化材料设计
主  页:
Home URL
联系方式
电 话:
88498016
邮 箱:
ljy121@jlu.edu.cn
办公室:
吉林大学前卫北区科技楼206
实验室:
吉林大学前卫北区科技楼606
个人简历

学习经历:

1991年毕业于吉林大学物理系,获学士学位;

1991年就读于吉林大学理化所,1994年获硕士学位,1997年获博士学位。

工作经历:

2012.3—2013.5  美国加州州立大学Fullerton分校  高级访问学者
2007. 3-2008.3  中科院长春应用化学研究所 高级访问学者
2004.11-2006.10,美国密歇根大学,大气海洋空间科学系,博士后
2005-至今  吉林大学理论化学研究所,教授,博士生导师
2000-2005  吉林大学理论化学研究所,副教授
1997-2000  吉林大学理论化学研究所,讲师
1995-1997  吉林大学理论化学研究所,助教

目前主讲博士课程“化学反应的微观理论”
主持三项国家自然科学基金项目

研究兴趣
主要从事与大气化学、环境化学相关的小分子-自由基气相反应、均相过渡金属配合物催化反应以及非均相表面催化反应的理论模拟计算及二维催化材料的设计工作。通过量子化学理论计算并结合反应动力学理论,获得反应体系详细的反应过程,阐明反应的微观机理和动力学性质。


荣誉奖励
2007年入选“教育部新世纪优秀人才支持计划”。
代表性论文
1.Wei Liu, Maosheng Miao*, Jingyao Liu*, Macrocycles inserted in graphene: from coordination chemistry on graphene to graphitic carbon oxide, Nanoscale, 8(41), 17976-17983 (2016)
2.Li-yuan Huai, Tan Su, Hong Wen, Xin Jin, and Jing-yao Liu*, NO Reduction by H2 on the Rh(111) and Rh(221) Surfaces: A Mechanistic and Kinetic Study, ? J. Phys. Chem. C, 120, 5410-5419 (2016)
3.Hua Bai, Wencai Yi, Junfang Li, Guangcheng Xi,* Yahui Li,  Haifeng Yang and Jingyao Liu*, Direct growth of defect-rich MoO3-x ultrathin nanobelts for efficiently catalyzed conversion of isopropyl alcohol to propylene under visible light, J. Mater. Chem. A, 4,1566-1571 (2016)
4.Li-yuan Huai, Hui Wang, Chao-zheng He, Hong Wen, Wen-cai Yi, Jing-yao Liu* “Effect of Subsurface Oxygen on Selective Catalytic Reduction of NO by H2 on Pt(100): A First-Principles Study”, J. Phys. Chem. C, 119(44), 24819-24826 (2015)
5.Li-yuan Huai, Chao-zheng He, Hui Wang, Hong Wen, Wen-cai Yi, Jing-yao Liu* “NO dissociation and reduction by H2?on Pd(1?1?1): A first-principles study”, Journal of Catalysis ,322, 73–83(2015).
6.Jingjing Liu, Sheng Fang, Zhixiu Wang, Wencai Yi, Fu-Ming Tao*, and Jing-yao Liu*,“ Hydrolysis of Sulfur Dioxide in Small Clusters of Sulfuric Acid: Mechanistic and Kinetic Study”, Environ. Sci. Technol, 49, 13112?13120(2015).
7.Jingjing Liu, Sheng Fang, Wei Liu, Meiyan Wang, Fu-Ming Tao* , and Jing-yao Liu*,“Mechanism of the Gaseous Hydrolysis Reaction of SO2:Effects of NH3 versus H2O”, J. Phys. Chem. A, 119 ,1, 102–111 (2015).
8.Wei Liu, Maosheng Miao, Jing-yao Liu*,“A novel two-dimensional material B2S3 and its structural implication to new carbon and boron nitride allotropes”, J. Mater. Chem. C, 3,38, 9921-9927(2015).
9.Yu Chen, Mei-yan Wang*, Sheng Fang, Ting Wang, and Jing-yao Liu*, “DFT Studies on the Reaction Mechanism of 1,3-Conjugated Dienes Isomerization Catalyzed by Ruthenium Hydride”, Organometallics , 34, 4864?4870 (2015).
10.Ting Wang, Meiyan Wang*, Sheng Fang, and Jing-yao Liu*,“DFT Studies on Cu-Catalyzed Cross-Coupling of Diazo Compounds with Trimethylsilylethyne and tert-Butylethyne: Formation of Alkynes for Trimethylsilylethyne while Allenes for tert-Butylethyne”,Organometallics, 33 , 15, 3941–3949 (2014).
11.Hui Wang, Chao-zheng He, Li-yuan Huai, Jing-yao Liu*, “Decomposition and Oxidation of Methanol on Ir(111): A First-Principles Study”, J. Phys. Chem. C, 117, 9, 4574-4584 (2013).
12.Hui Zhang, Ping Liu, Jing-yao Liu,Ze-sheng Li, “Theoretical study and rate constant calculations for the reactions of SiHX3 with CF3 and CH3 radicals (X = F, Cl)”, J. Mol. Model, 19, 4, 1515-1525 (2013).
13.Xiao-liang Pan, Wei Liu, Jing-yao Liu*, “Mechanism of the Glycosylation Step Catalyzed by Human alpha-Galactosidase: A QM/MM Meta dynamics Study”, J. Phys. Chem. B, 117, 2, 484-489 (2013).
14.Chao-zheng He, Hui Wang, Li-yuan Huai, Jing-yao Liu*, “Mechanism of ammonia decomposition and oxidation on Ir(110): A first-principles study”, J. Chem. Phys, 138, 14, 144703 (2013).
15.Hui Wang, Chao-zheng He, Li-yuan Huai, Fu-ming Tao, Jing-yao Liu*, “Decomposition of Methanol on Clean and Oxygen-Predosed V(100): A First-Principles Study”, J. Phys. Chem. C, 116, 48, 25344–25353 (2012).
16.Chao-zheng He, Hui Wang, Li-yuan Huai, Jing-yao Liu*, “Mechanism of Ammonia Decomposition and Oxidation on Ir(100): A First-Principles Study”, J. Phys. Chem. C, 116, 45, 24035-24045 (2012).
17.Hui Wang, Chao-zheng He, Li-yuan Huai, Jing-yao Liu*, “Formaldehyde Decomposition and Coupling on V(100): A First-Principles Study”, J. Phys. Chem. C, 116, 19,10639-10648, (2012).
18.Xiao-liang Pan, Feng-chao Cui, Wei Liu, Jing-yao Liu*, “QM/MM Study on the Catalytic Mechanism of Heme-Containing Aliphatic Aldoxime Dehydratase”, J. Phys. Chem. B, 116, 19, 5689–5693, (2012).
19.Chao-zheng He, Hui Wang, Peng Zhu, Jing-yao Liu*, “Adsorption and dissociation of NO on Ir(100): A first-principles study”, J Chem Phys, 135, 204707 (2011).
20.Feng-chao Cui, Xiao-liang Pan, Wei Liu, Jing-yao Liu*, “Elucidation of the Methyl Transfer Mechanism Catalyzed by Chalcone O-Methyltransferase: A Density Functional Study”, J Comput Chem, 32, 14,?3068-3074 (2011).