Rational design of a novel LaFeO3/g-C3N4/BiFeO3 double Z-scheme structure: Photocatalytic performance for antibiotic degradation and mechanistic insight

2021 ◽  
pp. 130076
Author(s):  
Karunamoorthy Saravanakumar ◽  
Chang Min Park
Keyword(s):  
Rational Design ◽  
Photocatalytic Performance ◽  
Mechanistic Insight ◽  
Antibiotic Degradation

Construction of ZnO/ZIF-9 heterojunction photocatalyst: enhanced photocatalytic performance and mechanistic insight

2020 ◽  
Vol 44 (16) ◽  
pp. 6384-6393 ◽  
Author(s):  
Nannan Liu ◽  
Qigao Shang ◽  
Ke Gao ◽  
Qingrong Cheng ◽  
Zhiquan Pan
Keyword(s):  
Catalytic Activity ◽  
Charge Separation ◽  
Photocatalytic Performance ◽  
Mechanistic Insight

Heterostructure construction in photocatalysts is an effective method to improve their catalytic activity because of the remarkable role that the heterostructure plays in charge separation.

scholarly journals Designing multivalent probes for tunable superselective targeting

2015 ◽  
Vol 112 (18) ◽  
pp. 5579-5584 ◽  
Author(s):  
Galina V. Dubacheva ◽  
Tine Curk ◽  
Rachel Auzély-Velty ◽  
Daan Frenkel ◽  
Ralf P. Richter
Keyword(s):  
Binding Sites ◽  
Rational Design ◽  
Cell Surface Receptor ◽  
Molecular Characteristics ◽  
Surface Binding ◽  
Binding Properties ◽  
Practical Applications ◽  
Mechanistic Insight ◽  
Surface Receptor ◽  
Insight Into

Specific targeting is common in biology and is a key challenge in nanomedicine. It was recently demonstrated that multivalent probes can selectively target surfaces with a defined density of surface binding sites. Here we show, using a combination of experiments and simulations on multivalent polymers, that such “superselective” binding can be tuned through the design of the multivalent probe, to target a desired density of binding sites. We develop an analytical model that provides simple yet quantitative predictions to tune the polymer’s superselective binding properties by its molecular characteristics such as size, valency, and affinity. This work opens up a route toward the rational design of multivalent probes with defined superselective targeting properties for practical applications, and provides mechanistic insight into the regulation of multivalent interactions in biology. To illustrate this, we show how the superselective targeting of the extracellular matrix polysaccharide hyaluronan to its main cell surface receptor CD44 is controlled by the affinity of individual CD44–hyaluronan interactions.

scholarly journals Recent Advances in TiO2-Based Heterojunctions for Photocatalytic CO2 Reduction With Water Oxidation: A Review

2021 ◽  
Vol 9 ◽  
Author(s):  
Kai Li ◽  
Chao Teng ◽  
Shuang Wang ◽  
Qianhao Min
Keyword(s):  
Water Oxidation ◽  
Rational Design ◽  
Photocatalytic Performance ◽  
High Efficiency ◽  
Low Cost ◽  
Spectral Response ◽  
Co2 Reduction ◽  
Environmental Crisis ◽  
Ultraviolet Region ◽  
Recent Advances

Photocatalytic conversion of CO2 into solar fuels has gained increasing attention due to its great potential for alleviating the energy and environmental crisis at the same time. The low-cost TiO2 with suitable band structure and high resistibility to light corrosion has proven to be very promising for photoreduction of CO2 using water as the source of electrons and protons. However, the narrow spectral response range (ultraviolet region only) as well as the rapid recombination of photo-induced electron-hole pairs within pristine TiO2 results in the low utilization of solar energy and limited photocatalytic efficiency. Besides, its low selectivity toward photoreduction products of CO2 should also be improved. Combination of TiO2 with other photoelectric active materials, such as metal oxide/sulfide semiconductors, metal nanoparticles and carbon-based nanostructures, for the construction of well-defined heterostructures can enhance the quantum efficiency significantly by promoting visible light adsorption, facilitating charge transfer and suppressing the recombination of charge carriers, resulting in the enhanced photocatalytic performance of the composite photocatalytic system. In addition, the adsorption and activation of CO2 on these heterojunctions are also promoted, therefore enhancing the turnover frequency (TOF) of CO2 molecules, so as to the improved selectivity of photoreduction products. This review focus on the recent advances of photocatalytic CO2 reduction via TiO2-based heterojunctions with water oxidation. The rational design, fabrication, photocatalytic performance and CO2 photoreduction mechanisms of typical TiO2-based heterojunctions, including semiconductor-semiconductor (S-S), semiconductor-metal (S-M), semiconductor-carbon group (S-C) and multicomponent heterojunction are reviewed and discussed. Moreover, the TiO2-based phase heterojunction and facet heterojunction are also summarized and analyzed. In the end, the current challenges and future prospects of the TiO2-based heterostructures for photoreduction of CO2 with high efficiency, even for practical application are discussed.

Multichannel Charge Transfer and Mechanistic Insight in Metal Decorated 2D-2D Bi2 WO6 -TiO2 Cascade with Enhanced Photocatalytic Performance

Small ◽  
2017 ◽  
Vol 13 (48) ◽  
pp. 1702253 ◽  
Author(s):  
Lan Yuan ◽  
Bo Weng ◽  
Juan Carlos Colmenares ◽  
Yugang Sun ◽  
Yi-Jun Xu
Keyword(s):  
Charge Transfer ◽  
Photocatalytic Performance ◽  
Mechanistic Insight

Construction of novel phosphonate-based MOF/P–TiO2 heterojunction photocatalysts: enhanced photocatalytic performance and mechanistic insight

2020 ◽  
Vol 7 (3) ◽  
pp. 861-879 ◽  
Author(s):  
Tianyu Zeng ◽  
Dajun Shi ◽  
Qingrong Cheng ◽  
Guiying Liao ◽  
Hong Zhou ◽  
...  
Keyword(s):  
Environmental Remediation ◽  
Photocatalytic Performance ◽  
Mechanistic Insight

A new phosphonate-based MOF/P–TiO2Z-scheme heterojunction photocatalyst had been successfully prepared for the environmental remediation.

Construction of hollow ZnO/Mn-ZIF-67 heterojunction photocatalysts: enhanced photocatalytic performance and mechanistic insight

2021 ◽  
Author(s):  
Nannan Liu ◽  
Simin Shang ◽  
Dajun Shi ◽  
Qingrong Cheng ◽  
Zhi-Quan Pan
Keyword(s):  
Photocatalytic Performance ◽  
Structure And Properties ◽  
Unique Structure ◽  
Mechanistic Insight

Thanks to unique structure and properties of MOFs, a well-designed novel hollow ZnO/Mn-ZIF-67 composites photocatalyst was synthesized by a facile sonocrystallization approach successfully. The hollow ZnO/Mn-ZIF-67 composites exhibited higher photocatalytic...

scholarly journals Targeting SARS-CoV-2 Main Protease by Teicoplanin: A Mechanistic Insight by in Silico Studies

2020 ◽  
Author(s):  
Faizul Azam
Keyword(s):  
Root Mean Square ◽  
Bacterial Infections ◽  
Rational Design ◽  
Hydrophobic Interactions ◽  
Mean Square ◽  
Molecular Docking Study ◽  
Mechanistic Insight ◽  
Main Protease ◽  
In Silico Studies

<p>First emerged in late December 2019, the outbreak of novel severe acute respiratory syndrome corona virus-2 (SARS-CoV-2) pandemic has instigated public-health emergency around the globe. Although available medications can only alleviate few symptoms like difficulty in breathing, the world is craving to identify specific antiviral agents or vaccines against SARS-CoV-2. Teicoplanin is a glycopeptide class of antibiotic which is regularly used for treating Gram-positive bacterial infections, has shown potential therapeutic efficacy against SARS-CoV-2 <i>in vitro</i>. Therefore, in this study, a mechanistic insight of intermolecular interactions between teicoplanin and SARS-CoV-2 main protease has been scrutinized by employing molecular modelling approaches. Molecular docking study was carried out by three different docking programs including AutoDock4, AutoDock Vina and Dock6. The dynamic and thermodynamics constraints of docked drug in complex with target protein under specific physiological conditions was ascertained by all-atom molecular dynamics (MD) simulation study. Root mean square deviation of carbon α chain exhibited uniform value in the range of 1-1.7 Å while root mean square fluctuations were also recorded below 1.72 Å, justifying the stability of the bound complex in biological environments. Key interacting residues involved in hydrogen bonds include Thr26, His41, Asn142, Ser144, Glu166, and Gln189. Several water bridges and hydrophobic interactions also anchored docked teicoplanin in the inhibitor binding site. These outcomes are supposed to be fruitful in rational design of antiviral drugs against SARS-CoV-2.</p>

scholarly journals Mechanistic Insight into the Precursor Chemistry of ZrO2 and HfO2 Nanocrystals; towards Size-Tunable Syntheses

2021 ◽  
Author(s):  
Rohan Pokratath ◽  
Dietger Van den Eynden ◽  
Susan Rudd Cooper ◽  
Jette Katja Mathiesen ◽  
Valérie Waser ◽  
...  
Keyword(s):  
Density Functional ◽  
Rational Design ◽  
Gain Control ◽  
Complex Oxide ◽  
Precursor Chemistry ◽  
Lewis Base ◽  
Reaction Yield ◽  
Resonance Spectroscopy ◽  
Mechanistic Insight ◽  
Insight Into

One can nowadays readily generate monodisperse colloidal nanocrystals, but a retrosynthetic analysis is still not possible since the underlying chemistry is often poorly understood. Here, we provide insight into the reaction mechanism of colloidal zirconia and hafnia nanocrystals synthesized from metal chloride and metal isopropoxide. We identify the active precursor species in the reaction mixture through a combination of nuclear magnetic resonance spectroscopy (NMR), density functional theory (DFT) calculations, and pair distribution function (PDF) analysis. We gain insight into the interaction of the surfactant, tri-n-octylphosphine oxide (TOPO), and the different precursors. Interestingly, we identify a peculiar X-type ligand redistribution mechanism that can be steered by the relative amount of Lewis base (L-type). We further monitor how the reaction mixture decomposes using solution NMR and gas chromatography, and we find that ZrCl4 is formed as a by-product of the reaction, limiting the reaction yield. The reaction proceeds via two competing mechanisms: E1 elimination (dominating) and SN1 substitution (minor). Using this new mechanistic insight, we adapted the synthesis to optimize the yield and gain control over nanocrystal size. These insights will allow the rational design and synthesis of complex oxide nanocrystals.

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