![](http://www.hlju.edu.cn/__local/4/BB/99/F**FA8F6DCFEE531445F01_27DA00BB_1BBA4.jpg)
学 科:物理化学
主要研究方向:计算材料科学、有机反应机理
代表性论文:
1. Hong Chen, Yi-hong Ding, Hai-tao Yu, Ying Xie, First-principles investigation of the electronic properties and stabilities of the LaAlO3 (001) and (110) (1´1) polar terminations, J. Phys. Chem. C, 2015, 119, 9364-9374.
2. Bing Zheng, Hai-tao Yu, Ying Xie, and Yong-fu Lian, Engineering the Work Function of Buckled Boron α?Sheet by Lithium Adsorption: A First-Principles Investigation, ACS Appl. Mater. Interfaces, 2014, 6, 19690-19701.
3. Ying Xie, Hai-Tao Yu, Ting-Feng Yi, and Yan-Rong Zhu, Understanding the Thermal and Mechanical Stabilities of Olivine-Type LiMPO4 (M = Fe, Mn) as Cathode Materials for Rechargeable Lithium Batteries from First Principles, ACS Appl. Mater. Interfaces 2014, 6, 4033?4042.
4. Lang Yuan, Hai-Tao Yu, Cascade cyclization of 1-(2-yl-3-phenylprop-2-enyl)-6- oxo-1, 6-dihydropyridine-2-carbonitrile radical: Mechanistic insights from DFT study, Comput. Theor. Chem., 2014, 1044, 1-9.
5. Hong Chen, Ying Xie, Guo-xu Zhang and Hai-tao Yu, A first-principles investigation of the stabilities and electronic properties of SrZrO3 (110) (1×1) polar terminations, J. Phys.: Condens. Matter 26 (2014) 395002 (14pp)
6. Guo-Xu Zhang, Ying Xie, Hai-Tao Yu, Hong-Gang Fu, First-principles calculations of the stability and electronic properties of the PbTiO3 (110) polar surface, J. Comput. Chem., 2009, 30(12), 1785–1798
7. Wei Kan, Hua Zhong, Hai-Tao Yu,Theoretical prediction regarding structural and thermodynamical characteristics of stable CH3PO2 isomers and unimolecular decomposition mechanisms of species CH3P(=O)2, CH3O-P=O, and CH2=P(=O)OH, J. Comput. Chem., 2009, 30(14), 2334-2350
8. Shu-yao Yan, Ying Xie, Tao Liu and Hai-tao Yu, Electronic structures and ferroelectric instabilities of cubic AVO3 (A = Sr, Ba, and Pb) perovskites by first-principles calculations, J. Phys.: Condens. Matter, 2010, 22(12), 125501(7pp)
9. Yan-Li Zhao, Wei Kan, Hua Zhong, Hai-Tao Yu*, Hong-Gang Fu, Combined DFT, QCISD(T), and G2 mechanism investigation for the reactions of carbon monophosphide CP with unsaturated hydrocarbons allene CH2CCH2 and methylacetylene CH3CCH, J. Comput. Chem., 2007, 28(7), 1221–1233.
10. Ying Xie, Hai-tao Yu, Guo-xu Zhang, Hong-gang Fu, Jia-zhong Sun, First-Principles Investigation of Stability and Structural Properties of the BaTiO3 (110) Polar Surface, J. Phys. Chem. C, 2007, 111(17), 6343–6349.
11. Wei Kan, Hai-Tao Yu, Hong-Gang Fu, Yi-Qun Wu, Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomers, J. Comput. Chem.,2007, 28(15), 2472-2482.
12. Ying Xie, Hong-gang Fu, Hai-tao Yu, Guo-xu Zhang, Jia-zhong Sun, A first-principles investigation into the ferroelectric and antiferrodistortive instabilities of cubic SrTiO3, J. Phys.: Condens. Matter 19 (2007) 506213 (9pp).
13. Ying Xie, Hai-tao Yu, Guo-xu Zhang and Hong-gang Fu, Lattice dynamics investigation of different transition behaviors of cubic BaTiO3 and SrTiO3 by first-principles calculations. J. Phys.: Condens. Matter, 2008, 20, 215215 (8pp)
代表性科研项目 :
1、钙钛矿材料极化表面的结构与稳定化机理,国家自然科学基金,**,项目承担人,2012.01~2015.12.
2. 低温燃料电池催化材料的共性物理化学问题和催化本质研究, 国家自然科学基金重点项目(U**), 2011.1 ~ 2014.12.