Article
Chemistry, Physical
Min Chen, Jianhua Chen, Chuncheng Chen, Changbin Zhang, Hong He
Summary: The research shows that CuOx-rutile is more suitable for the oxidation of ammonia gas under visible light compared to CuOx-anatase, contrary to previous beliefs. Further analysis revealed that the interaction between CuOx and TiO2 differs significantly in different crystal phases, resulting in distinct directions of charge transfer.
APPLIED CATALYSIS B-ENVIRONMENTAL
(2022)
Article
Engineering, Environmental
Suqing Wu, Xueyan Li, Yanqin Tian, Yan Lin, Yun Hang Hu
Summary: Black anatase-TiO2 shows higher efficiency in visible light photocatalytic tetracycline degradation compared to white TiO2 and N-doped TiO2, with a different degradation mechanism involving both O-2(-) and h(+) radicals.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Materials Science, Ceramics
Xilin Liao, Ting-Ting Li, Hai-Tao Ren, Zhiyong Mao, Xuefei Zhang, Jia-Horng Lin, Ching-Wen Lou
Summary: A BiFeO3/TiO2 p-n heterojunction photocatalyst with ferroelectric synergistic effect was developed to improve photocatalytic efficiency under visible-light irradiation. The composite showed higher sensitivity to visible light, enhanced separation and transfer efficiency of photoelectron-hole pairs, and superior photocatalytic degradation performance for methylene blue and tetracycline under UV and visible-light irradiation.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Physical
Lachlan Campbell, Song Ha Nguyen, Hayden K. Webb, Daniel S. Eldridge
Summary: The evolution of antibiotic resistant bacteria poses a significant threat to public health, highlighting the need for effective and persistent disinfection techniques. This study introduces photocatalytic black TiO2-x material, which can be activated by visible light to exhibit disinfecting abilities and degrade organic dyes, as well as sterilizing bacteria.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Polymer Science
Rontgen B. Gapusan, Mary Donnabelle L. Balela
Summary: Anatase TiO2 nanoparticles were successfully immobilized on the surface of polyaniline-coated kapok fiber, demonstrating excellent photocatalytic activity under visible light for degrading pollutants like methyl orange and Cr(VI). The nanocomposite also showed antibacterial activity against E. coli bacteria under visible light, indicating potential applications in environmental remediation and antimicrobial coatings.
Article
Chemistry, Physical
Kaiyue Zhang, Guilong Lu, Feng Chu, Xiubing Huang
Summary: The study investigates photocatalytic selective aerobic oxidation of amines to imines under visible light irradiation at specific temperatures using heterostructured TiO2(B)/anatase and Au/TiO2 nanobelts. It is found that the ligand-to-metal charge transfer effect between the surface amine substrate and metal can broaden visible-light absorption region. Pristine TiO2 achieves the best photocatalytic performance at 60 degrees C, while excessive Au NPs loaded on TiO2 inhibit the reaction process.
CATALYSIS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Physical
Tingwei Wang, Qian Zhu, Chen Huo, Zhengliang Yin, Qingye Shi, Junkai Tao, Fukun Su, Shunsheng Cao
Summary: Combining morphology modification with heterojunction is an effective approach to enhance the photocatalytic activity of TiO2-based photocatalysts for wastewater treatment. In this study, a novel flower-like TiO2/Bi2O3 (FTB) photocatalyst was developed by depositing Bi2O3 nanoparticles on the surface of flower-like TiO2 (FT). The successful formation of p-n heterojunction between flower-like TiO2 and Bi2O3 was confirmed, which facilitates efficient charge separation. Due to the narrow bandgap of Bi2O3 and the unique flower-like microstructure, FTB exhibits a photocurrent 1.67 times higher than that of FT, resulting in a higher photo-degradation rate (92.7%) of levofloxacin compared to FT photocatalyst (approximately 80%). Moreover, FTB demonstrates excellent anti-interference capability towards environmental factors and good cyclability. This work provides new insights into the development of TiO2-based photocatalysts with advanced performance for antibiotic removal.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Chemistry, Physical
Tong Yang, Yingzhi Zhao, Yang Zuo, Jianwei Chai, Zefeng Chen, Lai Mun Wong, Tian Bao, Shijie Wang, Yun Jiang Jin, Ming Yang
Summary: This study reports a method for preparing nitrogen-doped titanium dioxide (N-TiO2) films with visible-light activity and improved transparency. By using pulsed magnetron sputtering, a high concentration of up to 7.5% nitrogen has been incorporated into anatase TiO2 films, resulting in a significantly reduced band gap of approximately 1.92 eV and remarkable photocatalytic performance in the visible-light range. Importantly, the transparency of the films does not decrease significantly even at high doping concentrations, unlike samples prepared using conventional direct current (DC) sputtering process. First-principles calculations reveal that the improved nitrogen incorporation at substitutional lattice sites is responsible for the reduced band gap and improved transparency. This work demonstrates a viable method to achieve transparent N-TiO2 films with visible-light activity, which could have various environmental applications such as self-cleaning glass.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Akinobu Miyoshi, Akihide Kuwabara, Kazuhiko Maeda
Summary: Nitrogen/fluorine codoped TiO2:N,F exhibits efficient O2 evolution performance in a Z-scheme water-splitting system, with fluorine promoting nitrogen doping and reducing oxygen vacancy; thus enhancing the catalyst's overall performance.
INORGANIC CHEMISTRY
(2021)
Article
Nanoscience & Nanotechnology
Chen Zhang, Zeyu Wang, Minqiang Wang, Jindou Shi, Junnan Wang, Zheyuan Da, Yun Zhou, Youlong Xu, Nikolai V. Gaponenko, Arshad Saleem Bhatti
Summary: This study proposes a convenient method to construct core-shell-structured perovskite materials. CsPbBr3@CsPb2Br5 core-shell micrometer crystals are prepared by controlling the ratio of Cs+/Pb2+ in the precursor and the reaction time. The materials exhibit enhanced optical properties and stability, making them suitable for further postprocessing. Furthermore, CsPbBr3@CsPb2Br5@TiO2 composites are obtained by coating a layer of dense TiO2 nanoparticles on the surfaces of micrometer crystals, which exhibit excellent performance in photocatalysis.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Green & Sustainable Science & Technology
Sama Azadi, Ayoub Karimi-Jashni, Sirus Javadpour, Laleh Mahmoudian-Boroujerd
Summary: The study evaluated the performance of P-type TiO(2) nanoparticles in treating landfill leachate under visible light irradiation, showing that Si doping significantly enhances the photocatalytic activity of TiO(2) nanoparticles, making it efficiently applicable for leachate treatment.
ENVIRONMENT DEVELOPMENT AND SUSTAINABILITY
(2021)
Article
Materials Science, Multidisciplinary
Kamol Dey, Sonalika Vaidya, Anna Gobetti, Giorgio Ramorino, Ashok K. Ganguli
Summary: Undoped and N-doped TiO2 anatase/brookite mixed-phase nanoparticles were synthesized via a sol-gel method using urea as a nitrogen source. Nitrogen played a dual role in doping and controlling the anatase and brookite phases in the nanoparticles. N-doped anatase/brookite mixed-phase nanoparticles exhibited superior photocatalytic activity in degrading rhodamine-B under simulated visible light irradiation.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Lihua Wang, Yandi Cai, Baochun Liu, Lin Dong
Summary: This report presents a facile approach for synthesizing brown TiO2 material rich in oxygen vacancies, showing excellent visible light photocatalytic performance. Characterization results indicate the presence of abundant oxygen vacancies in the brown TiO2, which has strong absorption in the visible light region. The surface oxygen vacancies play a key role in enhancing the photocatalytic performance of the brown TiO2.
SOLID STATE IONICS
(2021)
Article
Engineering, Chemical
Zhenpeng Cui, Min Zhao, Shuyang Li, Jingjing Wang, Yang Xu, Mohamed Nawfal Ghazzal, Christophe Colbeau-Justin, Duoqiang Pan, Wangsuo Wu
Summary: Vacuum annealing of titanium dioxide with ethanol enhances its photocatalytic performance under visible light by inducing visible light absorption, creating oxygen vacancy, and forming heterojunction structures.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2022)
Article
Materials Science, Ceramics
Guang-Hui Zhang, Hao-Ran Zhang, Jian-Guo He, Yi-Chen Jiang, Huo-Li Zhang, Qi-Bo Zhou, Jian-Liang Cao
Summary: Efficient Z-scheme TiO2/g-C3N4 hybrids were designed and synthesized by growing TiO2 nanorods on the surface of g-C3N4. The resulting hybrids exhibited abundant pore structure and larger surface area. Under visible light irradiation, the hybrids showed superior photocatalytic hydrogen production performance.
CERAMICS INTERNATIONAL
(2022)
Review
Chemistry, Multidisciplinary
Zhihao Zhang, Lu Qiao, Ke Meng, Run Long, Gang Chen, Peng Gao
Summary: Lead halide perovskite solar cells have achieved significant progress in efficiency and stability. This review discusses various passivation strategies to address the challenges of defects, charge recombination, and stability in perovskite materials. The article also highlights the need for advanced characterization techniques to understand the mechanisms behind the passivation strategies, and proposes future research directions.
CHEMICAL SOCIETY REVIEWS
(2023)
Article
Environmental Sciences
Jai Krishna Sahith Sayani, Niall J. English, Muhammad Saad Khan, Abulhassan Ali
Summary: Gas hydrate modelling is an important tool for predicting the thermodynamic conditions before the industrial-scale applications. This study proposes a more accurate prediction model compared to existing equations of state (EOS) for estimating the gas hydrate formation conditions. The performance of the proposed model is found to be better than the PR and SRK equations of state in most cases, highlighting the limitations of EOS and strengthening statistical modelling techniques for broader predictions of hydrate conditions.
Article
Chemistry, Physical
Hua Wang, Zhaohui Zhou, Run Long, Oleg Prezhdo
Summary: Compared to the bare Fe2O3 (0001) surface, an alpha-Ga2O3 overlayer reduces surface states and suppresses charge recombination, resulting in a cathodic shift in the onset potential for water oxidation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Run Long, Ran Shi
Summary: Defects such as metal vacancies deteriorate the photoelectric properties of metal halide perovskites. Alkali metal dopants have been shown to improve the performance of mixed tin-lead perovskites. Tin vacancies produce iodine trimers and cause rapid electron-hole recombination, but alkali metal additives eliminate trap states and decelerate charge recombination, enhancing the defect tolerance of tin-lead mixed perovskites.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Lin Zhang, Hengwei Qiu, Ran Shi, Jinsong Liu, Guangliu Ran, Wenkai Zhang, Genban Sun, Run Long, Weihai Fang
Summary: This work reports the attractive performance of perovskite photoconductors based on epitaxial CsPbBr3-Pb4S3Br2 Janus nanocrystals, as well as the carrier relaxation and transfer mechanism of the heterojunction. By combining transient optical absorption and quantum dynamics simulation, it is demonstrated that the photogenerated holes on CsPbBr3 can be successfully extracted by Pb4S3Br2, with hole transfer proceeding about three times faster than energy loss and remaining hot for about 300 fs. This feature favors long-range charge separation and transport, resulting in exceptional responsivity (34.0 A W-1) and specific detectivity (1.26 x 1014 Jones) of the Janus nanocrystal photoconductors.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Haoran Lu, Run Long
Summary: The giant spin-orbit coupling (SOC) of lead significantly prolongs the charge carrier lifetimes of lead halide perovskites (LHPs). It is revealed that SOC reduces the non-radiative electron-hole recombination by decreasing the non-adiabatic coupling primarily through reshaping the electron and hole wave functions. Additionally, SOC causes spin mismatch and further decreases the non-adiabatic coupling. The presence of SOC extends the charge carrier lifetime in LHPs by approximately three times compared to the absence of SOC. This study provides fundamental understanding of how SOC minimizes non-radiative charge and energy losses in LHPs.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Hongliang Li, Meng Guo, Zhaohui Zhou, Run Long, Wei-Hai Fang
Summary: Experiments have shown that the lifetime of photoexcited carriers in alpha-Fe2O3 is significantly dependent on the excitation wavelength, but the underlying physical mechanism remains unresolved. In this study, we used nonadiabatic molecular dynamics simulation based on a well-described electronic structure of Fe2O3 to rationalize the puzzling excitation-wavelength dependence of the carrier dynamics. We found that electrons with lower-energy excitation relax fast in the conduction band, while those with higher-energy excitation undergo a slower interband relaxation before a faster intraband relaxation. This study provides insights into the excitation-wavelength dependence of carrier lifetime in Fe2O3, and offers a reference for regulating carrier dynamics in transition-metal oxides through light excitation wavelength.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Multidisciplinary
Ran Shi, Run Long, Wei-Hai Fang, Oleg V. Prezhdo
Summary: By doping complementary cations into 2D layered metal halide perovskites, spontaneous charge separation can be accelerated and charge recombination can be slowed down, resulting in improved photovoltaic performance. Using ab initio nonadiabatic molecular dynamics combined with time-dependent density functional theory, it was found that cesium doping broadens the bandgap and breaks structural symmetry, leading to accelerated charge separation and increased charge carrier lifetime. These findings provide guidelines for future material discovery and perovskite solar cell design.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Physical
Mary T. Ajide, Daire O'Carroll, Niall J. English
Summary: Enhancing our understanding of the dielectric response, structure, translational-librational and dynamics properties of water in bulk and interfacial environments is crucial for developing efficient photo-electrochemical (PEC) water splitting devices.
Article
Chemistry, Multidisciplinary
Huawei Rong, Yubo Jia, Wei Wei Liu, Kusma Kumari Cheepurupalli, Niall J. English, Xuefeng Zhang, Sateesh Bandaru, Lizhong Zhao
Summary: Several density functional theories have been used to describe the electronic structure of strongly correlated metal oxides, but their accuracy for alpha-Fe2O3 is unclear. First-principles simulations were carried out in this study to investigate the effects of a hybrid density functional on alpha-Fe2O3. The results showed that HSE functionals with 17.5% Fock exchange predict better properties and that GGA+U predicted zero-bandgap surface slabs become semiconducting when using HSE.
Article
Chemistry, Multidisciplinary
Jai Krishna Sahith Sayani, Niall J. English, Muhammad Saad Khan, Bhajan Lal, Venkateswara Rao Kamireddi
Summary: This study investigates the impact of hydrogen sulfide gas on the phase behavior of methane and carbon dioxide hydrate formation. Simulation using PVTSim software, experimental approach, and literature comparison were utilized to determine the thermodynamic equilibrium conditions. The results indicate that the increase in H2S composition in the gas mixture leads to decreased stability of methane and carbon dioxide hydrates.
Article
Engineering, Electrical & Electronic
Yong Lei, Run Long, Hong Li, Chenling Xiong, Chao Yang, Chenghuai Wu, Zhenxuan Yang, Fuling Tang, Wei Wang
Summary: This study demonstrated a through-wall linear-motor type flux pump for non-contact excitation of high-temperature superconducting magnets. The heating parts of the pump are located outside the cryostat to minimize heat load, and the generated heat is dissipated in the air. By using a cryogenic cooler and an insulation HTS double pancake coil, the injection of direct currents into the closed-loop without current leads was successfully achieved, verifying the feasibility and reliability of the linear-motor type flux pump for HTS magnet excitation.
IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY
(2023)
Article
Chemistry, Physical
Mary T. Ajide, Niall J. English
Summary: This study uses non-equilibrium molecular dynamics simulation to investigate the response of water molecules to external electric fields and temperature changes. The results reveal intriguing anomalies in water structure, interaction, dynamics, and hydrogen bond kinetics.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Chemistry, Physical
Marziyeh Jannesari, Elham Asadian, Faezeh Ejehi, Niall J. English, Raheleh Mohammadpour, Pezhman Sasanpour
Summary: A polypyrrole-graphene oxide composite triboelectric nanogenerator with superior electrical outputs and bactericidal activity was developed. The addition of graphene oxide significantly enhanced the triboelectric effect of the electrodes. Under optimal conditions, the open-circuit voltage and short-circuit current reached 413.2 V and -41 μA, respectively. The composite electrode exhibited marked antibacterial activity, and the antibacterial mechanism was comprehensively investigated.
Article
Crystallography
Daire O'Carroll, Niall J. English
Summary: In this article, the molecular dynamics analysis of systems containing TiO2 interfaces with water were presented using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and differences between the methodologies were discussed in order to assess their suitability for molecular dynamics simulations of catalytic systems. Generally, well-parameterised forcefield MD outperforms the other methodologies, although it neglects certain qualitative behaviours entirely. DFTB represents an attractive compromise method, and has the potential to revolutionise the field of molecular dynamics in the near future due to advances in generating parameters.
