刘太丰，男，博士，副教授,博士、 硕士生导师。2016年5月获得中科院大连化学物理研究所理学博士学位。2017年3月在河南大学纳米材料工程研究中心工作。2019年9月-2020年8月，在伦敦大学学院(UCL)做访问学者，导师: Prof. Richard Catlow FRS 和 Alexey Sokol. 目前已在国内外刊物上发表学术论文50余篇，其中一作以及通讯作者论文28篇。主持国家自然科学基金青年基金1项，面上项目1项。主要研究领域是光催化理论计算与实验研究。邮箱：tfliu@vip.henu.edu.cn.
欢迎具有物理、化学、材料等背景的学生加入。
研究方向：
1. 半导体表面催化反应机理的理论计算研究
2. 半导体内光生电荷分离传输的理论计算研究
3. 宽禁带半导体改性的理论计算研究
4. 低维体系量子限域催化理论计算研究
5. 氧空位对水氧化的理论计算与实验研究
合作研究：
本团队长期保持与国内国外课题组合作，主要有：
1. 伦敦大学学院 Richard Catlow, Alexey Sokol, John Buckeridge, 以及帝国理工 Prof. Aron Walsh.
2. 美国Buffalo大学 Prof. Michel Dupuis
3. 大连化学物理研究所 韩洪宪研究员团队
代表性成果：（文章、专利、基金、获奖等）
基金
1.BiVO4及其复合结构中光生电荷分离传输的理论计算研究 青年科学基金项目 25万 2018年1月-2020年12月
2.面上项目，22173026，基于第一性原理动态蒙特卡洛方法研究半导体光催化中电荷的分离传输，2022年1月-2025年12月， 60万。
文章(只列一作以及通讯作者文章，其他文章请参考google scholar:https://scholar.google.com/citations?hl=en&user=_Md1_-YAAAAJ&view_op=list_works&sortby=pubdate
ORCID: Taifeng Liu (0000-0002-6869-7022) (orcid.org) )
2024年
29. Negah Hashemi, Jafar Hussain Shah, Cejun Hu, Subhajit Nandy, Pavlo Aleshkevych, Sumbal Farid, Keun Hwa Chae, Wei Xie, Taifeng Liu*, Junhu Wang, Mohammad Mahdi Najafpour，Toward a comprehensive hypothesis of oxygen-evolution reaction in the presence of iron and gold， Journal of Energy Chemistry，2024， 89, 172-183。
28. T Liu, G Liu, S Hussain, T Liu，Density functional theory study the mechanism of two CO* forming* OC-CO on different size of Cun (n= 3 to 20) clusters
supported on TiO2，Applied Surface Science，2024， 643, 158703。
2023年
27. J Tao, T Liu*， Electron and Hole Polaron Formation and Transport in Monoclinic WO3 Studied by Hybrid Functional Approach，The Journal of Physical Chemistry C，2023， 127 (32), 16204-16210
26. T Liu, S Hussain, T Liu*，First principles investigations of the carbon dioxide reduction to ethylene over the M10@ TiO2 catalysts，Molecular Catalysis，2023， 545, 113180。
25. Q Zhang, R Liu, T Liu*，Role of oxygen vacancies on surface reaction of water oxidation in WO3 studied by density functional theory (DFT) and experiment，Molecular Catalysis，2023， 539, 113005
24. S Hussain, T Liu*, L Hou, J Yang, Q Li，First principles investigations of structural and electronic properties of Ga-doped ZnZrOx solid solutions for catalytic reduction of CO2，Molecular Catalysis 2023，537, 112941。
专利1：刘太丰;张青岩;刘汝月;杨建军，一种将氧空位可控制备到三氧化钨特定晶面上的方法，ZL 2022 1 0481622.5，授 权 公 告 日：2023年02月17日。
2022年
23.T Liu, M Dupuis, Theory and Computation in Photo-Electro-Chemical Catalysis: Highlights, Challenges, and Prospects, In: Taft, C.A., de Lazaro, S.R. (eds) Research Topics in Bioactivity, Environment and Energy. Engineering Materials. Springer, Cham. https://doi.org/10.1007/978-3-031-07622-0_1.
22.T Liu*, X Zhang, J Guan, CRA Catlow, A Walsh, AA Sokol, J Buckeridge, Insight into the Fergusonite–Scheelite phase transition of ABO4-type oxides by density functional
theory: a case study of the subtleties of the ground state of BiVO4, Chemistry of Materials, 2022, 34 (12), 5334-5343.
21.J Tao, Q Zhang, T Liu*，Polaron formation and transport in Bi 2 WO 6 studied by DFT+ U and hybrid PBE0 functional approaches，Physical Chemistry Chemical Physics，2022, 24 (37), 22918-22927.
20.T Liu*, Q Zhang, Q Zhao，Theoretical insight into the anion vacancy healing process during the oxygen evolution reaction on TaON and Ta 3 N 5，Physical Chemistry Chemical Physics 24 (22), 13999-14006。
19. T Liu*, Y Zheng,The quantum size and spin-orbit coupling effect in BiVO4 with several atomic layers studied by density functional theory,Physical Chemistry Chemical Physics,2022,24 (17), 10168-10174。DOI: 10.1039/D2CP00873D.
18. T Liu*, T Liu, S Hussain,Prediction the photocatalytic water splitting of bismuth vanady1 oxyhalide BiVO3F based on density functional theory,Molecular Catalysis 524, 2022, 112244.
17. H Bian, T Liu, D Li, Z Xu, J Lian, M Chen, J Yan, SF Liu,Unveiling the effect of interstitial dopants on CO2 activation over CsPbBr3 catalyst for efficient photothermal CO2 reduction,Chemical Engineering Journal 435,2022, 135071.(共同第一作者).
16. Anum Shahid Malik, Taifeng Liu*, Meena Rittiruam, Tinnakorn Saelee, Juarez LF Da Silva, Supareak Praserthdam, Piyasan Praserthdam,On a high photocatalytic activity of high-noble alloys Au–Ag/TiO2 catalysts during oxygen evolution reaction of water oxidation,Scientific reports 12 (1),2022, 1-13.
15. Qianyu Zhao, Mengsi Cui, Taifeng Liu*, Charge Carrier Transport Mechanism in Ta2O5, TaON, and Ta3N5 Studied by Applying Polaron Hopping and Bandlike Models, ChemPhysChem 2022, 23 (6), e202100859. https://doi.org/10.1002/cphc.202100859.
2020年
14. Anum Shahid Malik, Taifeng Liu,* Michel Dupuis,* Rengui Li, and Can Li*, Water Oxidation on TiO2: A Comparative DFT Study of 1e−, 2e−, and 4e− Processes on Rutile, Anatase, and Brookite, J. Phys. Chem. C 2020, 124, 8094−8100, (SCI 二区，top)。(第一通讯作者).
13. Ahmed Mahmoud Idris, Taifeng Liu, Jafar Hussain Shah, Anum Shahid Malik, Dan Zhao, Hongxian Han,* and Can Li, Sr2NiWO6 Double Perovskite Oxide as a Novel Visible-LightResponsive Water Oxidation Photocatalyst, ACS Appl. Mater. Interfaces 2020, 12, 25938−25948. (SCI 一区，top)。(共同第一作者).
12. Junyan Cui#, Taifeng Liu#, Beibei Dong, Yu Qi, Huiyu Yuan, Jinxing Gao, Daoyuan Yang, and Fuxiang Zhang*, Flux-Assisted Synthesis of Prism-like Octahedral Ta3N5 Single-Crystals with Controllable Facets for Promoted Photocatalytic H2 Evolution, Sol. RRL 2020, 2000574, DOI:10.1002/solr.202000574. (SCI 一区，top)。(共同第一作者).
11. Ahmed Mahmoud Idris#, Taifeng Liu#, Jafar Hussain Shah, Xianwen Zhang, Changtong Ma, Anum Shahid Malik, Ailing Jin, Saadia Rasheed, Yimeng Sun, Can Li, and Hongxian Han*, A Novel Double Perovskite Oxide Semiconductor Sr2CoWO6 as Bifunctional Photocatalyst for Photocatalytic Oxygen and Hydrogen Evolution Reactions from Water under Visible Light Irradiation, Sol. RRL 2020, 4, 1900456. (SCI 一区，top)。(共同第一作者).
10. Taifeng Liu,* Mengsi Cui, and Michel Dupuis*，Hole Polaron Transport in Bismuth Vanadate BiVO4 from Hybrid Density Functional Theory， J. Phys. Chem. C 2020, 124, 23038−23044. (SCI 二区 top).
9. Taifeng Liu,* Ruyue Liu, Qiuye Li, and Jianjun Yang , Theoretical Insight into the Role of Defects and Facets in the Selectivity of Products in Water Oxidation over Bismuth Vanadate (BiVO4). ACS Sustainable Chem. Eng. 2020, 8, 1980−1988. (SCI 一区 top).
2019年
8. Viswanath Pasumarthi, Taifeng Liu*, Michel Dupuis*, and Can Li, Charge carrier transport dynamics in W/Mo-doped BiVO4 : first principles-based mesoscale characterization, J. Mater. Chem. A, 2019，7, 3054-3065. (SCI 一区，top)。(第一通讯作者).
7. Taifeng Liu,* Qianyu Zhao, Can Li, Yang Lyu, and Michel Dupuis*, Photocatalytic Facet Selectivity in BiVO4 Nanoparticles: Polaron Electronic Structure and Thermodynamic Stability Considerations for Photocatalysis， J. Phys. Chem. C, 2019, 123, 20142-20151. (SCI 二区 top).
6. Cui, Mengsi; Liu, Taifeng*; Li, Qiuye; Yang, Jianjun; Jia, Yu, Oxygen evolution reaction (OER) on clean and oxygen deficient low-index SrTiO3 surfaces: a theoretical systematic study, ACS Sustainable Chemistry & Engineering, 2019 , 7 , 15346-15353. (SCI 一区 top).
2018年
5. Taifeng Liu*, Viswanath Pasumarthi, Christine LaPorte, Zhaochi Feng, Qiuye Li, Jianjun Yang, and Can Li*, and Michel Dupuis*, Bimodal hole transport in bulk BiVO4 from computation, J. Mater. Chem. A, 2018, 6, 3714-3723. (SCI 一区，top).
4. Taifeng Liu*, Zhaochi Feng, Qiuye Li, Jianjun Yang, Can Li, Michel Dupuis*, Role of oxygen vacancies on Oxygen Evolution Reaction Activity: β-Ga2O3 as a case study, Chem. Mater., 2018, 30, 7714−7726 (SCI 一区，top, 顶级期刊).
2016年
3. Taifeng Liu, Michel Dupuis, Can Li*, Band Structure Engineering: Insights from Defects, Band Gap, and Electron Mobility, from Study of Magnesium Tantalate, J. Phys. Chem. C, 2016, 120, 6930-6937. (SCI 二区，top).
2015年
2. Taifeng Liu, Xin Zhou, Michel Dupuis, Can Li*, The Nature of Photogenerated Charge Separation among Different Crystal Facets of BiVO4 Studied by Density Functional Theory, Physical Chemistry Chemical Physics, 2015, 17, 23503-23510. (SCI 二区， IF=3.906)
1. Taifeng Liu, Tranca Ionut, Jingxiu Yang, Xin Zhou* and Can Li*, Theoretical Insight into the Roles of Cocatalysts in the Ni-NiO/beta-Ga2O3 Photocatalyst for Overall Water Splitting, J. Mater. Chem. A, 2015, 3, 10309-10319. (SCI 一区，top, IF=9.931)
