Article
Chemistry, Multidisciplinary
Yang Shao, Huub J. M. de Groot, Francesco Buda
Summary: Constrained ab initio molecular dynamics simulations were used to investigate the rate-limiting step in catalyst-dye supramolecular complexes with different alkyl groups. The results showed that resonant coupling between electronic and nuclear motions helps to overcome catalytic barriers in PCET reactions, facilitating efficient design of catalyst-dye complexes for high-performance dye-sensitized photoelectrochemical cells.
Article
Nanoscience & Nanotechnology
Qi An
Summary: This research found through simulations that under different e-h concentrations, Mg2Si and PbTe exhibit different trends in lattice thermal conductivity, due to the different distributions of excess electrons and holes in excited states. The results suggest that controlling e-h pairs may offer a promising approach to design high-performance TE devices.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Multidisciplinary
Yang Shao, Huub J. M. de Groot, Francesco Buda
Summary: The study focuses on improving the performance of dye-sensitized photoelectrochemical cell (DS-PEC) devices by tailoring the four-photon water oxidation half-reaction and using a Ru-based water oxidation catalyst (WOC) covalently bound to NDI dye functionalities to create a two-channel model. This model enables two separate parallel electron-transfer channels in the catalytic cycle, leading to the development of novel high-efficiency supramolecular complexes for DS-PEC devices. The proposed photocatalytic cycle of the two-channel model provides insight for building and conserving spin multiplicity as a design principle along the reaction coordinate.
Article
Nanoscience & Nanotechnology
Chang Cao, Bingqing Zhang, Shiwei Lin
Summary: Global environmental pollution and energy crisis have raised awareness for the development of environmentally friendly energy sources. ZnO photocatalysts play a key role in hydrogen generation from water splitting. However, the difficulty in preparing p-type ZnO limits its application. Doping of related elements into ZnO can introduce shallow acceptor energy levels and improve light absorption efficiency. P-type ZnO enables the construction of homojunctions and heterojunctions, enhancing photocatalytic water splitting performance. This Perspective discusses recent advances in the fabrication of p-type ZnO and highlights its benefits over n-type ZnO for photocatalytic applications.
Article
Chemistry, Physical
Weiying Zhang, Xiang Mei, Lewang Yuan, Gang Wang, Yuexiang Li, Shaoqin Peng
Summary: In this study, the modulation of metal-support interaction (MSI) in graphene-supported Ni catalyst was successfully achieved through an alloying strategy. A reasonable Ni/Cu ratio significantly enhanced the MSI in the NiCu cocatalyst, leading to the presence of smaller NiCu alloy nanoparticles with sufficient active sites and optimized hydrogen adsorption on the NiCu surface. As a result, the NiCu cocatalyst exhibited improved electrocatalytic and photocatalytic HER performance compared to monometallic Ni and Cu catalysts.
APPLIED SURFACE SCIENCE
(2022)
Article
Physics, Multidisciplinary
Hassan A. H. Alzahrani, Yaaser Q. Almulaiky, Abdulmohsen O. Alsaiari
Summary: This article focuses on the photocatalytic degradation of methylene blue (MB) using ZnO photocatalysts nanoparticles under UV light irradiation. The results show that the ZnO nanoparticles effectively degrade the MB dye with a crystallite size of 24.71 nm and a nanospeck dimension of 32 nm. The ZnO photocatalyst exhibits a low overpotential for HER and a Volmer-Tafel mechanistic pathway for the HER process. Chronopotentiometry experiments also demonstrate the ZnO nanoparticles' capability to produce hydrogen.
Article
Nanoscience & Nanotechnology
Yusuke Higashida, Shin-ya Takizawa, Masaki Yoshida, Masako Kato, Atsushi Kobayashi
Summary: In this study, a hydrophobic Ru-(II) dye-sensitized Pt-TiO2 nanoparticle photocatalyst was synthesized and integrated into DPPC lipid bilayer vesicles. The photocatalytic H-2 production activity was significantly enhanced in the presence of DPPC vesicles, indicating that the highly dispersed state of the hydrophobic Ru-(II) dye-sensitized Pt-TiO2 nanoparticles in the DPPC bilayer vesicles is crucial for achieving enhanced H-2 production activity in aqueous solution.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Environmental Sciences
Saravanan Murugesan, Vigneshwar Sasibabu, Gautham B. Jegadeesan, Ponnusami Venkatachalam
Summary: This study presents the photocatalytic efficiency of ZnO-CeO2 nanocomposites for the degradation of a model Reactive Black (RB) dye. Addition of CeO2 to ZnO resulted in lower band gap energy and enhanced oxidation of RB dye.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Article
Environmental Sciences
Lalitha Gnanasekaran, Wei-Hsin Chen, Matias Soto-Moscoso
Summary: This study synthesized nanosized NiO and ZnO materials, as well as NiO/ZnO composites, and evaluated their properties and photocatalytic degradation efficiency. The NiO/ZnO (70:30) composite showed the highest efficiency, attributed to the higher NiO content and surface area.
Article
Engineering, Environmental
Shumin Li, Fan Wu, Rongbin Lin, Jin Wang, Chunxia Li, Zhengquan Li, Jun Jiang, Yujie Xiong
Summary: Dye sensitization enables efficient photocatalytic H2 production over Fe-based MOFs by injecting energetic electrons and elevating their quasi-Fermi level, while Pt nanoparticle deposition lowers the overpotential for H2 evolution, enhancing the photocatalytic activity. This work provides insights into MOF band structure engineering at electronic level and demonstrates the potential of harnessing MOF materials for targeted photocatalytic applications.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Materials Science, Multidisciplinary
M. J. Rendell, S. D. Liles, A. Srinivasan, O. Klochan, I Farrer, D. A. Ritchie, A. R. Hamilton
Summary: Magnetic focusing can be used to measure spin polarization and the strength of spin-orbit interaction in two-dimensional systems. By controlling the spatial separation of spins, the splitting of magnetic focusing peaks can be controlled.
Article
Chemistry, Physical
Fatih Tezcan, Gulfeza Kardas
Summary: The study examines the catalytic activity of heteroleptic Cu (I) complexes on water splitting, demonstrating that Cu(L1) exhibits a higher photocatalytic response and lower charge transfer resistance compared to Cu(L2).
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Multidisciplinary Sciences
Xiaoqing Yan, Mengyang Xia, Hanxuan Liu, Bin Zhang, Chunran Chang, Lianzhou Wang, Guidong Yang
Summary: The authors report a Ni2P-based photocatalyst assisted by H2O2-cracking reaction for overall water splitting, achieving H-2 and O-2 production of 1507 mu mol h(-1) g(-1) and 702 mu mol h(-1) g(-1) respectively. This photocatalyst offers an attractive strategy for the production of renewable fuel H-2 without the need for sacrificial agents and noble metal cocatalysts, demonstrating superior overall water splitting performance among reported transition-metal oxides and/or transition-metal sulfides.
NATURE COMMUNICATIONS
(2023)
Article
Environmental Sciences
Jorge Rodrigues, Tahmasb Hatami, Jorge Marcos Rosa, Elias Basile Tambourgi
Summary: This paper discusses the photocatalysis, adsorption, and photolysis of C.I. Reactive Blue 21 dye using synthesized zinc oxide nanoparticles. The experimental investigation showed that the catalyst's density, surface area, and porosity play a role in dye degradation, with a mathematical model used to analyze the photocatalytic degradation.
ENVIRONMENTAL TECHNOLOGY
(2021)
Article
Crystallography
Salma A. A. Al-Zahrani, Mallikarjunagouda B. B. Patil, Shridhar N. N. Mathad, Arun Y. Y. Patil, Ahmed A. A. Otaibi, Najat Masood, Dorsaf Mansour, Anish Khan, A. Manikandan, Edi Syafri
Summary: The green synthesis approach using Punic granatum plant leaf extract successfully produced environmentally friendly zinc oxide nanoparticles. Characterization using various techniques revealed that the nanoparticles were crystalline, with an average diameter of 20 nm. The synthesized nanoparticles demonstrated effective photocatalytic oxidation of reactive dye in water, advancing the development of green photocatalysts for dye removal.
Article
Chemistry, Physical
Leena George, Subrahmanyam Sappati, Prasenjit Ghosh, R. Nandini Devi
JOURNAL OF PHYSICAL CHEMISTRY C
(2015)
Article
Chemistry, Physical
Raj Kumar Koninti, Subrahmanyam Sappati, Sagar Satpathi, Krishna Gavvala, Partha Hazra
Article
Chemistry, Inorganic & Nuclear
Barun Dhara, Subrahmanyam Sappati, Santosh K. Singh, Sreekumar Kurungot, Prasenjit Ghosh, Nirmalya Ballav
DALTON TRANSACTIONS
(2016)
Article
Chemistry, Physical
Subrahmanyam Sappati, Ali Hassanali, Ralph Gebauer, Prasenjit Ghosh
JOURNAL OF CHEMICAL PHYSICS
(2016)
Article
Chemistry, Multidisciplinary
A. Sudheer Kumar, Vikas D. Ghule, S. Subrahmanyam, Akhila K. Sahoo
CHEMISTRY-A EUROPEAN JOURNAL
(2013)
Article
Chemistry, Physical
Subrahmanyam Sappati, Leena George, Vincent Paul Swamy, R. Nandini Devi, Prasenjit Ghosh
Article
Chemistry, Physical
Konoya Das, Subrahmanyam Sappati, Girish Singh Bisht, Partha Hazra
Summary: In this study, the polarity and hydrogen bonding effects of LLC water molecules were investigated using a single probe, revealing the dominant influence of strong hydrogen-bonded solute-solvent complexes on ESIPT dynamics. Enhanced sampling techniques based on classical MD simulations further elucidated the effects of hydrogen bonding on ESIPT activation barriers. The experimentally observed slow ESIPT dynamics inside the LLCs were substantiated by the presence of an extended hydrogen-bonded water wire.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Hansraj Karwasara, K. C. Bhamu, Sung Gu Kang, A. K. Kushwaha, D. P. Rai, Subrahmanyam Sappati, J. Sahariya, Amit Soni
Summary: This study investigates the structural, mechanical, electronic, optical, thermoelectric properties, and spectroscopic limited maximum efficiency (SLME) of oxide double perovskite structure Ba2SbNbO6 and Ba2SbTaO6 compounds using first-principles density functional theory (DFT). The results show that both compounds have potential for applications in photovoltaic and thermoelectric fields, with a calculated SLME of 26.8% for Ba2SbNbO6 indicating it as a promising candidate for single-junction solar cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Chemistry, Physical
Abhijit Chatterjee, Joy Chatterjee, Subrahmanyam Sappati, Tariq Sheikh, Rintu M. Umesh, Madan D. Ambhore, Mayurika Lahiri, Partha Hazra
Summary: By modifying the structure of an ACQphore (TPANDI), researchers have successfully obtained two luminogens, TPANMI and TPAPMI, which exhibit RTP properties and show both AIE and RTP characteristics. Additionally, a new luminogen, TPACNPMI, was developed by incorporating a cyano-ethylene group and benzene linker, which can simultaneously exhibit AIE, RTP, and mechanochromic properties.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Chemistry, Medicinal
Miroslava Nedyalkova, Mahdi Vasighi, Subrahmanyam Sappati, Anmol Kumar, Sergio Madurga, Vasil Simeonov
Summary: The lack of medication for treating COVID-19 is a significant obstacle that requires scientific approaches for solution. Designing newer drugs, with a focus on the receptor-binding domain (RBD) of the SARS-CoV-2 virus, is crucial for understanding the infection process. In silico methods, including virtual screening, molecular docking, and machine learning techniques, are effective tools for identifying potential ligands for the RBD.
Article
Biochemistry & Molecular Biology
Anna Hering, Justyna Stefanowicz-Hajduk, Szymon Dziomba, Rafal Halasa, Radoslaw Krzemieniecki, Subrahmanyam Sappati, Maciej Baginski, Jadwiga Renata Ochocka
Summary: This study evaluated the influence of mangiferin on tyrosinase and found that it inhibits tyrosinase activity in a dose-dependent manner. The interaction between mangiferin and tyrosinase was confirmed through capillary electrophoresis and molecular docking studies.
Article
Chemistry, Physical
Konoya Das, Subrahmanyam Sappati, Partha Hazra
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Chemistry, Organic
Sagar Satpathi, Subrahmanyam Sappati, Konoya Das, Partha Hazra
ORGANIC & BIOMOLECULAR CHEMISTRY
(2019)
Article
Chemistry, Applied
Qingyuan Zheng, Jack H. Williams, Scott Elgersma, Mick D. Mantle, Andrew J. Sederman, G. Leendert Bezemer, Constant M. Guedon, Lynn F. Gladden
Summary: In this study, a pilot-scale fixed-bed reactor compatible with NMR/MRI was developed for Fischer-Tropsch synthesis. Multiple magnetic resonance techniques were applied to quantitatively characterize different product species within catalyst pellets, providing valuable information for catalyst and reactor optimization.
Article
Chemistry, Applied
Lisa Ramisch, Sebastian Pfaff, Sabrina M. Gericke, Edvin Lundgren, Johan Zetterberg
Summary: We present a combination of optical operando techniques that allow simultaneous measurement of adsorbed species on catalyst surfaces, monitoring of surface oxide formation, and imaging of the gas phase above the catalyst surface. The experimental setup was validated by studying CO oxidation on Pd(100) at different pressures, revealing the effects of pressure on the heterogeneous catalytic reaction.
Article
Chemistry, Applied
Marta Paniagua, Gabriel Morales, Juan A. Melero, Daniel Garcia-Salgado
Summary: The influence of common impurities in levulinic acid on the catalytic performance of different acid catalysts for bio-jet fuel production was studied. It was found that furfural had the greatest detrimental effect on catalyst performance, while propyl-sulfonic acid-modified SBA-15 and sulfonic acid resin Amberlyst-70 showed good regeneration ability.
Article
Chemistry, Applied
Jesus Tapiador, Pedro Leo, Guillermo Calleja, Gisela Orcajo
Summary: This study presents a new MOF material, Zn-URJC-13, with acid and basic sites, permanent porosity, and high affinity to CO2 molecules. The Zn-URJC-13 catalyst exhibits efficient performance in CO2 cycloaddition reactions and can be reused multiple times.
Article
Chemistry, Applied
Dan Zhao, Vita A. Kondratenko, Dmitry E. Doronkin, Shanlei Han, Jan-Dierk Grunwaldt, Uwe Rodemerck, David Linke, Evgenii V. Kondratenko
Summary: This study demonstrates the potential of cheap and commercially available Zr or Ti-based supports and ZnO to serve as active and selective catalysts for propane dehydrogenation (PDH). The catalytically active species formed in situ under PDH conditions consist of isolated ZnOx. ZnOx on the surface of LaZrOx shows the highest rate of propene formation.
Article
Chemistry, Applied
Hanbyeol Kim, Jung Rae Kim, Young-Kwon Park, Jeong-Myeong Ha, Jungho Jae
Summary: In this study, metal phosphates were used as catalysts for biomass conversion to produce sustainable aromatics through DielsAlder cycloaddition reactions. The effects of synthesis method, activation method, and P/Ti molar ratio on the structure and acid properties of titanium phosphate catalysts were systematically studied. The mesoporous titanium phosphate catalyst synthesized by hydrothermal method at 180℃ for 12 h followed by ethanol refluxing at 60℃ for 24 h at a molar P/Ti ratio of 1 showed the highest surface area and acid site density.
Article
Chemistry, Applied
Yasin Khani, Sumin Pyo, Kwang-Eun Jeong, Chul-Ung Kim, Moonis Ali Khan, Byong-Hun Jeon, Kun-Yi Andrew Lin, Siyoung Q. Choi, Young-Kwon Park
Summary: A protonated form of Zeolite Socony Mobil-5 (H-ZSM-5) catalyst was synthesized through a hydrothermal method using different sources of silica. The effect of loading the catalyst with yttrium, samarium, and gadolinium on the acidic properties was investigated. Among the metal-loaded catalysts, the Sm/LHZ catalyst showed the best performance in the methanol to propylene conversion due to its high amount of weak and intermediate acid sites, while the Gd-LHZ catalyst increased the selectivity towards ethane and propane.
Article
Chemistry, Applied
Michael Franc, Ivana Cisarova, Jan Vesely
Summary: The present study investigates an enantioselective cyclization of enals with imidazolone derivatives catalyzed by a combination of achiral Pd(0) complex and chiral secondary amine. Corresponding spirocyclic imidazolones were produced in high yields with moderate diastereoselectivity and excellent enantioselectivity. The developed co-operative catalytic methodology provides a highly substituted spirocyclic scaffold with four stereogenic centers under mild conditions.
Article
Chemistry, Applied
Mauro Alvarez, Jennifer Cueto, David P. Serrano, Pablo Marin, Salvador Ordonez
Summary: This study focuses on improving the formulation and preparation methods of catalysts for the production of dimethyl carbonate. By using suitable catalyst preparation methods and copper salt precursors, the researchers successfully produced catalysts with optimal performance for dimethyl carbonate formation.
Article
Chemistry, Applied
Claudia J. Keijzer, Luc C. J. Smulders, Dennie Wezendonk, Jan Willem de Rijk, Petra E. de Jongh
Summary: This study investigates the catalytic behavior of alpha-alumina supported silver catalysts in the presence of chloride. It is found that the particle size of silver can affect the selectivity of the catalyst, but different strategies lead to different results. In this size range, the selectivity of ethylene oxide is correlated to the Ag : Al2O3 surface ratio.
Article
Chemistry, Applied
Takeshi Aihara, Wataru Aoki, Michikazu Hara, Keigo Kamata
Summary: The development of acid-base bifunctional catalysts is important for promoting specific chemical transformations. In this study, Ti-based perovskite oxides were synthesized and used as catalysts for two C-C bond-forming reactions (cyanosilylation and Knoevenagel condensation). The highly pure SrTiO3 nanoparticles with a high specific surface area exhibited the highest catalytic performance, and could be easily recovered and reused.
Article
Chemistry, Applied
Olga Gorlova, Petra Pribylova, Eliska Vyskocilova, Katerina Peroutkova, Jan Kohout, Iva Paterova
Summary: This study investigates the Baeyer-Villiger oxidation of beta-cyclocitral using tin-modified mixed oxides as catalysts. The optimal reaction conditions and the effects of various factors on the reaction course and selectivity were determined. The results show that tin-modified mixed oxides exhibit high activity and selectivity in the oxidation reaction.
Article
Chemistry, Applied
M. I. Avila, M. M. Alonso-Doncel, L. Briones, G. Gomez-Pozuelo, J. M. Escola, D. P. Serrano, A. Peral, J. A. Botas
Summary: The catalytic fast pyrolysis of lignin using ion-exchanged zeolite catalysts showed significant improvements in bio-oil quality and the production of aromatic hydrocarbons and oxygenated compounds.
Article
Chemistry, Applied
Enrico Catizzone, Giorgia Ferrarelli, Paolo Bruno, Girolamo Giordano, Massimo Migliori
Summary: The acid-catalysed alcohol conversion reaction is a promising route for de-fossilization strategies. Research on pure alcohol conversion and simultaneous dehydration of mixed alcohols have shown different product compositions, with the type and distribution of acid sites affecting the reaction mechanism.
Article
Chemistry, Applied
Alireza Ranjbari, Juho Kim, Jihee Yu, Jiyun Kim, Mireu Park, Nayoung Kim, Kristof Demeestere, Philippe M. Heynderickx
Summary: This study investigated a novel kinetic model for the adsorption and photocatalytic degradation of methyl orange using commercial ZnO and reduced ZnO photocatalysts. The results provided new insights into the interaction of catalysts with molecules of different charges and compared with a previous study on methylene blue. The presence of oxygen vacancies in ZnO and their effects on adsorption and photocatalytic degradation were analyzed, and the photocatalytic degradation rate of reduced ZnO was found to increase significantly.