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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。
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。
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
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。
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
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。
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.
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.
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.
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。
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.
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.
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).
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.
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.
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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).
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)
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)
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