Article
Chemistry, Multidisciplinary
Xinru Li, Nan Sun, Yaoning Bai, Yuwei Yan, Taoyuan Ouyang, Xu Wang, Xiaodi Jiang, Zichen Wang, Xiaoming Cai, Jinming Cai, Honglin Tan
Summary: In this study, silver nanoparticles of two different sizes were prepared and compounded with semiconductor materials, demonstrating the photocatalytic enhancement of the system. It was found that the hydrogen yield was almost unaffected by the silver core diameter and the hydrogen production rate was essentially the same. Additionally, the rate of hydrogen precipitation in air for 9 months was significantly higher than previous studies, providing a new idea for the study of oxidation resistance and stability of photocatalysts.
Article
Chemistry, Physical
Yuemiao Lai, Yi Zeng, Fangliang Li, Xiao Chen, Tao Wang, Xueming Yang, Qing Guo
Summary: Photocatalytic ethylbenzene conversion into styrene has been achieved by one hole on rutile (R)-TiO2(100) at 80 K under 257 and 343 nm irradiation. The rate of β-C-H bond cleavage is strongly dependent on hole energy, leading to a much higher yield of styrene formation at 257 nm. This result advances our understanding of low-temperature C-H bond activation and suggests the need for a more sophisticated photocatalysis model.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Physical
Huiling Zheng, Renjie Li, Chengming Zhong, Zhi Li, Yikun Kang, Jianlin Deng, Weiyu Song, Zhen Zhao
Summary: In this study, different transition metals doped on TiO2 were investigated using the DFT method to analyze the factors influencing the activity and N-2 selectivity of SCR catalysts. The results showed that the doping of transition metals affected the surface oxygen activity, leading to varied activity and N-2 selectivity. A simple model was established to design transition metal-doped TiO2 catalysts with good low-temperature activity and N-2 selectivity.
CATALYSIS SCIENCE & TECHNOLOGY
(2022)
Article
Chemistry, Physical
Changming Zhao, Hu Xu
Summary: The activation of CO2 is a crucial step in its photoreduction to valuable chemicals. Previous studies suggested two pathways, either CO2 accepting a photoelectron to form CO2•- radical or accepting two photoelectrons and a proton to form HCOO- anion on TiO2(110) surface. However, we reveal a new mechanism in which CO2 is directly cleaved to CO and adsorbed O2- anion triggered by two photoelectrons. This new mechanism is more favorable than the previously proposed pathways. Moreover, the deficiency of photoelectrons on the catalyst surface may explain the low efficiency of CO2 photoreduction.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Fu-Guang Zhang, Miao Cheng, Yong-Jun Yuan, Qing-Yu Liu, Quan Cheng, Jie Guan
Summary: Solar-driven lignocellulosic biomass-to-H2 conversion through photocatalysis is an economical and clean approach to generate hydrogen fuel. A highly efficient photocatalyst, Pt nanocluster chemically anchored porous TiO2 microspheres with abundant oxygen vacancies, was constructed to enhance the conversion efficiency. This study demonstrates the successful production of hydrogen fuel from different lignocellulosic biomass sources.
INORGANIC CHEMISTRY FRONTIERS
(2023)
Article
Energy & Fuels
Naomi Harrisankar, Pieter Levecque, Eric van Steen
Summary: The introduction of catalyst coated optical fibre in photocatalytic reactor systems can improve illumination efficiency, but requires a large amount of coated fibre. The automated optical fibre catalyst coating process has been developed to influence coating thickness and surface morphology.
CHEMICAL ENGINEERING AND PROCESSING-PROCESS INTENSIFICATION
(2021)
Article
Chemistry, Physical
Binli Wang, Ruimin Wang, Hongjun Fan
Summary: A rutile TiO2(100) surface has been found to have larger charge accumulation and lower symmetry, enabling it to accommodate holes and exhibit high photoactivity. Using a density functional theory method, the hole-scavenging behavior of various adsorbents and functional groups has been studied, revealing a good correlation between hole-scavenging ability and density of states. The predicted facet hole-scavenging ability order, rutile (100) > anatase (101) > rutile (110) > rutile (001), agrees with experimental observations.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Engineering, Environmental
Xinyang Li, Zhen Shen, Hao Zhang, Xiaoyu Li, Yujie Zhou, Hong Yao
Summary: This study proposes a new strategy to enhance ozone adsorption on catalyst surfaces by applying a positive electric field. Using first-principles density functional theory calculations, the enhanced mechanism and the effects of electric field strength, adsorption site type, and adsorption configuration on the adsorption energy were investigated. The results showed that the application of a positive electric field significantly increased the adsorption energy and the adsorption sites and configurations played a crucial role.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Materials Science, Multidisciplinary
Hemdan S. H. Mohamed, Mohamed Rabia, Xian-Gang Zhou, Xu-Sen Qin, Gomaa Khabiri, Mohamed Shaban, Hussein A. Younus, S. Taha, Zhi-Yi Hu, Jing Liu, Yu Li, Bao-Lian Su
Summary: Developing anatase/rutile phase-junction Ag/TiO2 nanocomposites as photocathodes for hydrogen production resulted in enhanced photoelectrochemical activity, with improved separation, diffusion, and transformation of electron/hole pairs, tuned band gap for enhanced light absorption, and provision of electron traps to prevent recombination of photogenerated electrons and holes.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Chemistry, Multidisciplinary
Snejana Bakardjieva, Jakub Mares, Eva Koci, Jakub Tolasz, Radek Fajgar, Vasyl Ryukhtin, Mariana Klementova, Stefan Michna, Hana Bibova, Randi Holmestad, Rositsa Titorenkova, Maria Caplovicova
Summary: Ag-decorated TiO2 nanostructured materials were synthesized using non-standard cryo-lyophilization and ArF laser ablation methods. The formation of multiply twinned Ag-(0) structures was observed at elevated temperatures. These materials showed promising photocatalytic activity and improved photoelectrochemical water splitting due to the presence of defect-twinned structures formed by Ag-(0) nanoparticles. This work opens up new possibilities for understanding the defects in Ag-TiO2 nanostructured materials and their correlation with photocatalytic activity.
Article
Chemistry, Physical
Jie-Qiong Li, Yan Sun, Jun Cheng
Summary: The interaction between water and TiO2 has significant implications in electrochemistry, geochemistry, and environmental science. However, the spontaneous dissociation of water on a defect-free TiO2 surface is still a subject of debate. In this study, we used density functional theory based molecular dynamics and free energy perturbation methods to investigate aqueous TiO2 interfaces with different low-index stoichiometric anatase surfaces. Our simulations revealed that the water adsorption state is determined by the acid-base chemistry of the Ti2OH+ site on the TiO2 surface. The results also showed that water adsorption is stable on the defect-free (101) surface, while a mixed molecular-dissociative conformation is adopted on both the (001) and (100) surfaces. Furthermore, kinetic analysis demonstrated that water dissociation into a terminal hydroxyl with the assistance of intermediate water molecules is favorable.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
Article
Chemistry, Inorganic & Nuclear
Jing Tong, Jinfeng Wang, Xiaoshuang Shen, Hui Zhang, Yao Wang, Qiang Fang, Liyong Chen
Summary: The organic transformation of benzyl alcohol and nitrobenzene into Schiff bases was successfully achieved through a photodriven one-pot tandem reaction, mainly attributed to Ti(III)-oxygen vacancy associates.
INORGANIC CHEMISTRY
(2021)
Review
Materials Science, Ceramics
Hui Mao, Fangfang Zhang, Meng Du, Longjun Dai, Yongteng Qian, Huan Pang
Summary: Porous TiO2-based catalysts have gained significant attention for energy conversion systems due to their unique structure, large surface area, and good chemical stability. This report reviews research on these catalysts over the past four years, discussing their advantages, synthetic approaches, applications in different energy conversion systems, as well as the challenges and future perspectives in synthesizing porous TiO2-based catalysts.
CERAMICS INTERNATIONAL
(2021)
Article
Chemistry, Applied
Youssef Doubi, Bouchaib Hartiti, Maryam Siadat, Hicham Labrim, Salah Fadili, Mounia Tahri, Amine Belafhaili, Philippe Thevenin
Summary: Our study focuses on the elaboration of TiO2 thin films using spray pyrolysis technique with different titanium precursors. Characterization techniques including XRD, Raman spectroscopy, SEM, and UV-visible spectroscopy were used to analyze the thin films. The results showed that changing the precursor from titanium chloride to titanium propoxide had a significant impact on the structural, surface, and optical properties of TiO2 thin layers. The experimental and theoretical results obtained in this study are comparable or even superior to recently published research findings.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Optics
Jun Li, Mingjing Xu, Jiaxin Liu, Hao Li, Hongbin Song, Ai Zhou
Summary: We proposed a highly sensitive surface plasmon resonance temperature sensor by adjusting parameters and coating the surface to enhance temperature sensitivity. The simulation results showed that the sensor had a temperature sensitivity of -16.26 nm/°C at 20°C and a high DSD-FOM in the range of 20°C-70°C.
OPTICS AND LASER TECHNOLOGY
(2022)
Article
Chemistry, Inorganic & Nuclear
Mikhail M. Degtyarik, Alexander S. Lyakhov, Ludmila S. Ivashkevich, Vitaly E. Matulis, Vadim E. Matulis, Sina Gruschinski, Sergei V. Voitekhovich, Berthold Kerstingb, Oleg A. Ivashkevich
DALTON TRANSACTIONS
(2015)
Article
Chemistry, Inorganic & Nuclear
Alexander Jeremies, Ulrike Lehmann, Sina Gruschinski, Frederik Schleife, Michel Meyer, Vitaly Matulis, Oleg A. Ivashkevich, Marcel Handke, Karolin Stein, Berthold Kersting
INORGANIC CHEMISTRY
(2015)
Article
Chemistry, Inorganic & Nuclear
Alexander Jeremies, Sina Gruschinski, Michel Meyer, Vitaly Matulis, Oleg A. Ivashkevich, Karolin Kobalz, Berthold Kersting
INORGANIC CHEMISTRY
(2016)
Article
Chemistry, Inorganic & Nuclear
Alexander Jeremies, Ulrike Lehmann, Sina Gruschinski, Vitaly Matulis, Oleg A. Ivashkevich, Astrid Jaeschke, Berthold Kersting
JOURNAL OF ORGANOMETALLIC CHEMISTRY
(2016)
Article
Chemistry, Physical
Vitaly E. Matulis, Ekaterina G. Ragoyja, Oleg A. Ivashkevich
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2020)
Article
Chemistry, Physical
Vitaly E. Matulis, Ekaterina G. Ragoyja, Oleg A. Ivashkevich, Dmitry A. Lyakhov, Dominik Michels
Summary: The research investigates quantum-chemical aspects of the Ag/γ-Al2O3 catalyst surface and the NO reduction mechanism. It shows the potential existence of small adsorbed neutral and cationic silver clusters on the catalyst surface, with energetically favorable NO adsorption. The study proposes a scheme explaining the increase of N2O side-product on catalysts with silver fraction over 2 wt %.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Organic
Vladislav A. Budevich, Sergei V. Voitekhovich, Alexander V. Zuraev, Vadim E. Matulis, Vitaly E. Matulis, Alexander S. Lyakhov, Ludmila S. Ivashkevich, Oleg A. Ivashkevich
Summary: Tetrazolium-5-aminides were prepared by tert-butylation reaction and characterized for their structural and spectral features. The substitution reactions successfully yielded tetrazolium salts or conjugate aminides.
BEILSTEIN JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Optics
R. Keruckiene, N. Kusas, L. Dvylys, E. Skuodis, V. E. Matulis, E. G. Ragoyja, D. A. Lyakhov, I Klymenko, J. Grazulevicius
Summary: A series of bis(trifluoromethyl)biphenyl derivatives with different donor moieties were synthesized via Ullman coupling reaction, capable of forming molecular glasses and exhibiting dual-state emission with restricted molecular motion in solid state. Among them, the compound with phenothiazine moieties showed room-temperature phosphorescence, promising for oxygen sensing applications.
JOURNAL OF LUMINESCENCE
(2022)
Article
Chemistry, Physical
Naveen Masimukku, Dalius Gudeika, Dmytro Volyniuk, Oleksandr Bezvikonnyi, Jurate Simokaitiene, Vitaly Matulis, Dmitry Lyakhov, Volodymyr Azovskyi, Juozas Vidas Grazulevicius
Summary: This study aims to design bipolar organic semiconductors with high electron mobility and efficient thermally activated delayed fluorescence (TADF). Three compounds with specific donor and acceptor structures were successfully synthesized and exhibited aggregation induced emission enhancement and high quantum yields in the solid-state. The compounds displayed satisfactory hole and electron-injecting properties, as well as bipolar charge transport.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Ranush Durgaryan, Jurate Simokaitiene, Asta Dabuliene, Dmytro Volyniuk, Oleksandr Bezvikonnyi, Vygintas Jankauskas, Vitaly Matulis, Dmitry Lyakhov, Ivan Klymenko, Bruno Schmaltz, Juozas Vidas Grazulevicius
Summary: In this study, we investigated the synthesis of N,N-di(4-methoxyphenyl)hydrazones and the corresponding dihydrazones of carbazole and phenothiazine carbaldehydes to explore low-cost chemistry for the preparation of hole-transporting materials. Experimental measurements and theoretical calculations revealed the structural and electronic properties of the compounds, and their potential for charge transfer.
Article
Chemistry, Physical
Ekaterina G. Ragoyja, Vitaly E. Matulis, Oleg A. Ivashkevich, Dmitry A. Lyakhov, Dominik Michels
Summary: In this study, a comprehensive investigation of the mechanism of NO reduction on Ag/gamma-Al2O3 catalyst is conducted. Two mechanisms are proposed based on the silver concentration and reaction centers. Density functional theory calculations confirm the feasibility of the proposed mechanisms and explain the observed product selectivity. Additionally, the effects of the aluminum oxide support and catalytic center nature on NO, N2, and N2O adsorption are studied.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Spectroscopy
Naveen Masimukku, Malek Mahmoudi, Dmytro Volyniuk, Asta Dabuliene, Simas Macionis, Vitaly Matulis, Dmitry Lyakhov, Juozas Grazulevicius
Summary: Three new donor-acceptor molecular glasses were synthesized using different bridges to link 1,8-naphthalimide and triphenylamino groups. The compounds exhibited efficient orange-red emission and high thermal stability. Organic light-emitting diodes (OLEDs) fabricated with these compounds achieved maximum external quantum efficiency of 4.7% when using a host with thermally activated delayed fluorescence (TADF).
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Physical
Vitaly E. Matulis, Oleg A. Ivashkevich, Daniil D. Lappo, Dmitry A. Lyakhov, Dominik Michels
Summary: Based on calculations and comparisons, the structural assignment and size dependence of silver and copper clusters have been determined. The results show that copper clusters have higher isomerization energies compared to silver clusters due to the larger contribution of d-electrons to the chemical bond.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Multidisciplinary
R. Keruckiene, M. Guzauskas, D. Volyniuk, V. E. Matulis, D. A. Lyakhov, J. Grazulevicius
Summary: Three compounds with a quinoxaline-methanone acceptor and dimethylacridan, carbazole, or phenothiazine donors were synthesized using the Buchwald-Hartwig cross-coupling reaction. The compounds' geometry and electronic characteristics in ground and excited states were studied, revealing intramolecular charge transfer during S0 -> S1 excitation. The derivatives of quinoxaline-methanone and dimethylacridan or phenothiazine exhibited delayed red fluorescence and sensitivity to oxygen.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Environmental Sciences
Hongjian Zhu, Meiqing Yu, Tao Ma, Rui Wang, Korchak Vladimir, Vladimir N. Korchak, Vitaly Edwardovich Matulis
Summary: The study showed that HPAs containing tungsten were more effective than those containing molybdenum, with HPW/SnO2 being the most efficient catalyst for the adsorption and decomposition of NOx. The interaction between the support and HPW, as well as the specific surface area of the catalyst, played key roles in determining the NOx adsorption performance. FTIR analysis confirmed that the adsorbed NOx mainly existed in the bulk phase of HPW in the form of NOH+. Gas chromatograph-mass spectrometer (GC-MS) was used to verify the successful decomposition of NOx into N-2.
AEROSOL AND AIR QUALITY RESEARCH
(2021)