Reflectance Fourier Transform Infrared Spectroscopy Research Articles

Attenuated Total Reflection Fourier Transform Infrared Spectroscopy and Chemometrics for the Discrimination of Animal Hair Fibers for the Textile Sector.

Analyzing the composition of animal hair fibers in textiles is crucial for ensuring the quality of yarns and fabrics made from animal hair. Among others, Fourier transform infrared (FT-IR) spectroscopy is a technique that identifies vibrations associated with chemical bonds, including those found in amino acid groups. Cashmere, mohair, yak, camel, alpaca, vicuña, llama, and sheep hair fibers were analyzed via attenuated total reflection FT-IR (ATR FT-IR) spectroscopy and scanning electron microscopy techniques aiming at the discrimination among them to identify possible commercial frauds. ATR FT-IR, being a novel approach, was coupled with chemometric tools (partial least squares discriminant analysis, PLS-DA), building classification/prediction models, which were cross-validated. PLS-DA models provided an excellent differentiation among animal hair of both camelids and eight animal species. In addition, the combination of ATR FT-IR and PLS-DA was used to discriminate the cashmere hair from different origins (Afghanistan, Australia, China, Iran, and Mongolia). The model showed very good discrimination ability (accuracy 87%), with variance expression of 94.88% and mean squared error of cross-validation of 0.1525.

Constructing Organic-Inorganic Woven Hybrid Membrane for Highly-Selective Catalytic Conversion of Lignin-based Phenolic Molecule to Value-added Products

Addressing the global need for sustainable chemical processes, this study introduces an innovative Woven Hybrid Membrane (WHM) specifically designed for the efficient oxidation of vanillyl alcohol (VAA) to vanillin (VLN). This transformation is crucial for converting lignocellulosic biomass into valuable chemical products, aligning with sustainable development goals. Utilizing a novel catalytic system that combines 2,2,6,6-tetramethylpiperidine 1-oxyl (TMP) and copper on a unique mesh-like structure, the WHM enhances both the economic and environmental viability of the process. This design not only overcomes the limitations of powdered catalysts, which are challenging to recover and reuse, but also promotes high catalytic efficiency and selectivity. By employing oxygen as the oxidant, our system maintains near 100% selectivity for VLN, demonstrating high conversion rates across multiple cycles without significant degradation in performance. Advanced analytical techniques, including electrochemical analysis and Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS), were used to explore the catalyst’s functionality and the reaction mechanism. The results confirm the stability and effectiveness of the WHM, showcasing its potential as a reusable, highly efficient, and environmentally friendly catalyst. This research represents a significant step forward in the field of sustainable industrial chemistry, offering a robust solution for the bio-refinery industry's push towards greener processes.

Regulating surface terminals and interlayer structure of Ti3C2Tx for superior NH3 sensing

MXene materials have exhibited potential in electrochemistry, particularly in gas sensing, due to their excellent conductivity, large specific surface area of layered materials, and unique functional groups. However, the gas sensing performance of intrinsic 2D MXene materials is often limited by their fluorine-containing terminals and interfacial structure. In this study, based on intrinsic Ti3C2Tx, we employed alkali treatment and annealing to prepare oxygen-rich Ti3C2(OH)x/Ti3C2Ox with expanded interlayer spacing, achieving enhanced gas sensing performance for NH3. The surface chemistry and structure of the sensing materials have been optimized through the synergistic regulation of MXene's unique surface terminations and the intercalation effect of layered materials. Compared to intrinsic Ti3C2Tx, the interlayer spacing of oxygen-rich Ti3C2(OH)x/Ti3C2Ox increased from 9.1 Å to 12.1 Å. The surface terminations of oxygen-rich Ti3C2(OH)x/Ti3C2Ox have been defluorinated and oxygenated. The maximum response value of oxygen-rich Ti3C2(OH)x/Ti3C2Ox to NH3 was 35.66, approximately twice that of the original Ti3C2Tx at an NH3 concentration of 200 ppm. DFT (Density functional theory) calculations and DRIFT (In situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy) tests explained the interaction between the surface terminals and NH3, indicating good selectivity and sensitivity of oxygen-rich Ti3C2(OH)x/Ti3C2Ox to NH3. The results demonstrated that the synergistic effects of surface chemistry and structural engineering are crucial for MXene to optimize the electrochemical performance, particularly the gas sensing performance. This provides a feasible approach for the performance optimization of intrinsic MXene materials.

Impact of UV Light Exposure During Printing on Thermomechanical Properties of 3D-Printed Polyurethane-Based Orthodontic Aligners

Aim: Polyurethane-based aligners, created through photoinitiated free-radical polymerization, have been the subject of numerous studies focusing solely on their mechanical properties. In contrast, we investigate their thermomechanical properties, which are crucial for their efficacy. This paper aims to investigate the effects of different UV light exposure durations on the complex modulus of elasticity, tan delta, glass transition temperature, and the degree of conversion (DC). Methods: Aligners were printed using Tera Harz TC-85 and NextDent Ortho Flex resin with specific exposure times (2, 2.4, 3, 4, and 4.5 s for Tera Harz; 5, 6, 7, and 8 s for NextDent) and processed per manufacturer guidelines. The degree of conversion was analyzed using Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) spectroscopy, while Dynamic Mechanical Analysis (DMA) characterized the mechanical properties (complex modulus and tan delta) and the glass transition. Results: Tera Harz TC-85 showed a higher degree of conversion (90.29–94.54%), suggesting fewer residual monomers, which is potentially healthier for patients. However, its lower glass transition temperature (35.60–38.74 °C) might cause it to become rubbery in the mouth. NextDent Orto Flex, with a higher storage modulus (641.85–794.55 MPa) and Tg (49.36–50.98 °C), offers greater rigidity and stability at higher temperatures (greater than temperature in the oral cavity), ideal for orthodontic forces, though its lower degree of conversion raises health concerns. Conclusions: Tera Harz TC 85 generally achieves higher DC and more stable polymerization across different UV exposure times than NextDent Orto Flex. Optimal polymerization times significantly impact both the mechanical and thermal properties of these dental resins, with NextDent showing optimal properties at 7 s and Tera Harz benefiting from both very short and extended exposure times.

Attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) analysis of human nails: Implications for age determination in forensics.

A person's age estimation from biological evidence is a crucial aspect of forensic investigations, aiding in victim identification and criminal profiling. In this study, we present a novel approach of utilizing Attenuated Total Reflection Fourier Transform Infrared (ATR FT-IR) spectroscopy to predict the age of donors based on nail samples. A diverse dataset comprising nails from donors spanning different age groups was analyzed using ATR FT-IR, with subsequent multivariate analysis techniques used for age prediction. The developed partial least squares regression (PLS-R) model demonstrated promising accuracy in age estimation, with a root mean square error of prediction (RMSEP) equal to 11.1 during external validation. Additionally, a partial least squares discriminant analysis (PLS-DA) classification model achieved high accuracy of 88% in classifying donors into younger and older age groups during external validation. This proof-of-concept study highlights the potential of ATR FT-IR spectroscopy as a non-destructive and efficient tool for age estimation in forensic investigations, offering a new approach to forensic analysis with practical implications.

Mixed bio-based surfactant-templated mesoporous silica for supporting palladium catalyst

The study aimed on the synthesis of bio-based surfactant-templated mesoporous silica for supporting palladium catalyst using mixed bio-based templating agents namely cashew nut shell liquid (CNSL) and castor oil for pore direction purposes. The materials prepared through co-condensation of 3-aminopropyltriethoxysilane (APTS) and tetraethyl orthosilicate (TEOS) in a 1:4 M ratio using 1:1, 4:1 and 9:1 ratio of CNSL and castor oil. The resulting porous materials were utilized to support the palladium(II) chloride catalyst, resulting in a heterogeneous catalyst-a better and more environmentally friendly catalyst than a homogeneous one. Different instruments were used to characterize the prepared materials such as nitrogen porosimeter, Powder X-ray Diffraction, Diffuse Reflectance Infrared Fourier Transform Spectroscopy and Inductively coupled plasma optical emission spectroscopy. Physisorption studies of the prepared materials indicated that the largest pore diameter of 43.84 nm could be obtained by using a 1:1 M ratio of CNSL and castor oil. On the other hand, the largest surface area of 209 m2/g was obtained from a 9:1 whereas the largest pore volume was 1.55 cm3/g from a 4:1. Diffuse Reflectance Infrared Fourier Transform Spectroscopy analysis confirmed the presence of N-H group, the bending vibration bands at around 1640 and 1543 cm−1 indicating that the reaction of organoaminesilanes and tetraethyl orthosilicate had occurred. The palladium content of the supported catalyst was determined by ICP-OES which confirmed the attachment of palladium to the synthesized materials. The highest palladium loading was obtained from the adsorbent prepared by using 1:1 ratio of surfactants mixture which gave the adsorption value of 2.16 mmol/g. Powder X-ray Diffraction indicated that the synthesized organosilica materials are amorphous with improved crystallinity upon attachment of palladium catalyst. The incorporation of palladium in the synthesized materials using the mixed bio-based surfactant was successful.

Decoding the Promotional Effect of Iron in Bimetallic Pt-Fe-nanoparticles on the Low Temperature Reverse Water-Gas Shift Reaction.

The reverse water-gas shift (RWGS) reaction is a key technology of the chemical industry, central to the emerging circular carbon economy. Pt-based catalysts have previously been shown to effectively promote RWGS, especially when modified by promoter elements. However, their active states are still poorly understood. Here, we show that the intimate incorporation of an iron promoter into metal-oxide-supported Pt-based nanoparticles can increase their activity and selectivity for the low temperature reverse water-gas shift (LT-RWGS) substantially and drastically outperform unpromoted Pt-based materials. Specifically, the study explores the promotional effect of iron in Pt-Fe bimetallic systems supported on silica (PtxFey@SiO2) prepared by surface organometallic chemistry (SOMC). The most active catalyst (Pt1Fe1@SiO2) shows high selectivity (>99% CO) toward CO at a formation rate of 0.192 molCO h-1 gcat-1, which is significantly higher than that of monometallic Pt@SiO2 (96% sel. and 0.022 molCO h-1 gcat-1). In-situ diffuse reflectance FT-IR spectroscopy (DRIFTS) and X-ray absorption spectroscopy (XAS) indicate a dynamic process at the catalyst surface under the reaction conditions, revealing distinct reaction pathways for the monometallic Pt@SiO2 and bimetallic PtxFey@SiO2 systems.

Assessing Mechanochemical Properties of Acrylonitrile Butadiene Styrene (ABS) Items in Cultural Heritage Through a Multimodal Spectroscopic Approach.

A multimodal spectroscopic approach is proposed to correlate the mechanical and chemical properties of plastic materials in art and design objects, at both surface and subsurface levels, to obtain information about their conservation state and to monitor their degradation. The approach was used to investigate the photo-oxidation of acrylonitrile butadiene styrene (ABS), a plastic commonly found in many artistic and design applications, using ABS-based LEGO bricks as model samples. The modifications of the chemical and viscoelastic properties of ABS during photoaging were monitored by correlative Brillouin and Raman microspectroscopy (BRaMS), combined with portable and noninvasive broad-range external reflection infrared (IR) spectroscopy and nuclear magnetic resonance (NMR) relaxometry, directly applicable in museums. BRaMS enabled combined measurements of Brillouin light scattering and Raman spectroscopy in a microspectroscopic setup, providing for the coincident probe of the chemical and mechanical changes of ABS at the sample surface. NMR relaxometry allowed for noninvasive measurements of relaxation times and depth profiles which are directly related to the molecular mobility of the material. Complementary chemical information was acquired by external reflection IR spectroscopy. The simultaneous probe of the chemical and mechanical properties by this multimodal spectroscopic approach enabled us to define a decay model of ABS in terms of compositional changes and variation of stiffness and rigidity occurring with photodegradation. The knowledge acquired on LEGO samples has been used to rate the conservation state of ABS design objects noninvasively investigated by external reflection Fourier transform IR spectroscopy and NMR relaxometry offered by the MObile LABoratory (MOLAB) platform of the European Research Infrastructure of Heritage Science.

Non-invasive identification of historical textiles and leather by means of external reflection FTIR spectroscopy

Identifying the fibres in historical textiles presents a complex challenge due to the wide variety of plant, animal and early synthetic materials that have been used. Traditionally, this identification process involves sampling followed by either microscopic examination or ATR-FTIR spectroscopy. However, there are instances when sampling is restricted due to the good condition or significant value of the object under analysis. Additionally, the presence of leather components alongside textiles can further complicate the identification. This paper proposes a novel non-invasive method for fibre identification based on External Reflection (ER) FTIR spectroscopy, which has been rarely applied to textiles or leather. The current research demonstrates that ER-FTIR spectrum is a viable tool for fibre identification on both recent and historical textiles. The non-invasiveness of the analytical approach enables a comprehensive investigation without compromising the number or position of samples. Respect to ATR-FTIR spectra, the ER-FTIR spectra frequently exhibit an amplification of certain diagnostic bands, facilitating the identification of the various fibres examined in this study (cotton, hemp, viscose, silk, wool, leather, polyamide, acrylic, polyester). The extended spectral range (7500–375 cm−1) which is provided by ER-FTIR spectrometry also contains extra bands in the near infrared region, which can provide key information for the discrimination due to the lack of distortion phenomena. The technique was applied to the characterisation of textile materials coming from a collection of 10 traditional Japanese samurai armours spanning from the 16th to the 20th century (Museo delle Culture, Lugano, Switzerland). For the first time, the results provided a comprehensive overview of the textiles utilized in Japanese armours across various historical periods. Overall, the appearance of materials in samurai armours reflects the evolution of armour-making techniques and the influence of socio-cultural factors throughout Japanese history. Synthetic and semi-synthetic materials were easily detected, revealing the occurrence of a past conservation treatment or the early adoption of modern man-made materials in the manufacturing of traditional armours. The approach outlined in this case study can be applied to textile collections of various kinds, offering a reliable mean to discern the yarn composition and detect non-original components. The method also appears as a valuable prescreening tool for designing a less intrusive yet more informative sampling strategy, should additional details about fibre type and dyeing be necessary.

Pyrolysis-gas chromatography/mass spectrometry analysis as a useful tool in identifying fibre composition in mixed post-consumer textile waste

The progress of textile recycling is significantly impeded by the absence of adequate methodologies for determining the composition of fibres in textile blends. The examination of textile mixtures poses considerable difficulties, particularly due to the presence of elastane fibres, which in their limited quantities cannot be easily detected using conventional analytical techniques. Further, the undetected elastane fibres pose difficulty in separation during recycling of the textiles as they end up as impurities in cases where dissolution of the fibres is employed. Consequently, it is of utmost importance to explore new analytical tools that possess the capability to identify the primary fibres in post-consumer waste. In the current investigation, we conducted a study to assess the capabilities of Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy (ATR-FTIR) and Pyrolysis coupled with Gas Chromatography and Mass Spectrometry (Py-GC/MS) for the characterization of postconsumer textile fabrics. A comprehensive pyrolysis database was established encompassing prevalent pure fibres commonly employed in textile production. In addition, an examination was conducted on three textile blends with predetermined compositions, and the findings were subsequently compared with data obtained through the utilization of ATR-FTIR. The data derived from the original fibres was ultimately utilized for the examination of post-consumer fabric samples acquired from a waste landfill. The utilization of Py-GC/MS, scanning electron microscopy (SEM) and ATR-FTIR enabled to discern fibre compositions of mixtures even those that contained relatively low fibre content.

Controlling charge migration and CO2 conversion through surface decoration of 2D-hydrotalcite on bismuth oxybromide for enhanced artificial photosynthesis

Photocatalytic reduction of CO2 in pure H2O media to produce chemicals presents an appealing avenue for simultaneously alleviating energy and environmental crises. However, the rapid recombination of photogenerated charge carriers presents a significant challenge in this promising field. Heterojunction engineering has emerged as an effective approach to address this dilemma. Here, by decorating 2D NiAl-layered double hydroxides (NAL) onto bismuth oxybromide (BOB), we have created a S-scheme heterojunction (N1B1 composite). This catalyst affords CO2-to-CO yields of 102.30 μmol g−1 with a selectivity of 100 %. Ultraviolet photoelectron spectroscopy (UPS) and in-situ irradiated X-ray photoelectron spectroscopy (ISI-XPS) reveal that charge transfer occurs efficiently from BOB to 2D-NAL upon light irradiation. The designed N1B1 heterojunction achieves 7.3-fold and 2.1-fold increase in the internal electric field strength compared to bare 2D-NAL and BOB, respectively, which should be accountable for the improved charge migration. Additionally, pulsed chemisorption and in-situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) show the presence of multiple carbonate intermediates with activated OCO bonds upon N1B1 composite, with *CO2− being identified as the most crucial species for CO production.

Adsorption of CO2/CH4 on the aromatic rings and oxygen groups of coal based on in-situ diffuse reflectance FTIR

The adsorption mechanisms of CH4 and CO2 on the coal surface is the theoretical basis for CO2 sequestration with enhanced coalbed methane recovery (CO2-ECBM). Molecular simulation is the main method to study the adsorption mechanism at present, but the model used in the process of molecular simulation could not accurately characterize the coal macromolecular structure. Therefore, we used in-situ diffuse reflectance Fourier-transform infrared spectroscopy (FTIR) to study the adsorption of CO2/CH4 on the aromatic rings and oxygen groups of coal. The results showed that CO2 and CH4 were physisorbed on the aromatic rings, and the aromatic rings represented the primary competitive adsorption sites for CO2 and CH4, CO2 was preferentially adsorbed at the top of the aromatic ring compared to CH4. Both carboxyl and carbonyl groups were beneficial for CO2 adsorption but not for CH4 adsorption. Compared to aromatic rings, the adsorption affinity of carboxyl groups for CO2 were stronger. The results of this study revealed the adsorption mechanisms of CO2 and CH4 on the aromatic rings and oxygen groups, as well as the impact of oxygen groups on the gas adsorption capacity, providing a theoretical basis for applying CO2-ECBM in the medium-volatile bituminous coal reservoirs.

A novel assessment method for the catalytic activity of ionic liquid degradation of PET

Ionic liquids (ILs) have been recognized as environmentally friendly and effective catalysts for poly (ethylene terephthalate) (PET) glycolysis. However, further investigation is required to gain a deeper understanding of the depolymerization mechanism. In this study, a series of experiments are conducted to investigate the impact of metallic and non-metallic ILs, containing diverse anions, on the interaction with PET surfaces. The findings indicate that the catalytic efficiency of IL is strongly correlated to the intensity of the interaction with PET. When the interface adhesion strength is more than twice that of PET/PET, the IL exhibits efficient catalytic properties in PET glycolysis. Therefore, an innovative approach involving the use of AFM for efficiently assessing highly effective IL catalysts is proposed. In addition, attenuated total reflectance Fourier transform-infrared (ATR-FTIR) spectroscopy and density functional theory (DFT) calculations further demonstrate the predominant interaction mechanism between ILs and PET. This research provides guiding significance for understanding the mechanism of PET glycolysis.

Decomposition and fragmentation of conventional and biobased plastic wastes in simulated and real aquatic systems

AbstractPlastics play a crucial role in our daily lives. The challenge, however, is that they become waste and contribute to a global environmental problem, increasing concerns about pollution and the urgent need to protect the environment. The accumulation and fragmentation of plastic waste, especially micro- and nanoplastics in aquatic systems, poses a significant threat to ecosystems and human health. In this study, the decomposition and fragmentation processes of conventional and biobased plastic waste in simulated water bodies (waters with different pH values) and in real water systems (tap water and seawater) are investigated over a period of one and six months. Three types of plastic were examined: thermoplastic polyethylene terephthalate and thermoset melamine etherified resin in the form of nonwovens and biobased polylactic acid (PLA) in the form of foils. Such a comprehensive study involving these three types of plastics and the methodology for tracking degradation in water bodies has not been conducted before, which underlines the novelty of the present work. After aging of the plastics, both the solid fraction and the leachate in the liquid phase were carefully examined. The parameters studied include mass loss, structural changes and alterations in functional groups observed in the aged plastics. Post-exposure assessment of the fragmented pieces includes quantification of the microplastic, microscopic observations and confirmation of composition by in situ Attenuated Total Reflectance Fourier Transform Infrared Spectroscopy. The leachate analysis includes pH, conductivity, turbidity, total carbon and microplastic size distribution. The results highlight the importance of plastic waste morphology and the minor degradation of biobased PLA and show that microfibers contribute to increased fragmentation in all aquatic systems and leave a significant ecological footprint. This study underlines the crucial importance of post-consumer plastic waste management and provides valuable insights into strategies for environmental protection. It also addresses the pressing issue of plastic pollution and provides evidence-based measures to mitigate its environmental impact. Graphical abstract

Strong water-resistant Co-Mn solid solution derived from bimetallic metal–organic frameworks for catalytic destruction of toluene

The construction of Co-Mn mixed metal oxides catalysts derived from bimetallic MOFs has great significance for catalytic destruction of toluene. Hence, a series of CoaMnbOx-MOFs with different physicochemical properties were successfully synthesized via pyrolysis of Co-Mn bimetallic MOFs. Attributing to the higher specific surface area, more active sites (Co3+ and Mn3+), stronger reducibility and abundant defect sites, the as-prepared Co1Mn1Ox-MOFs dispalyed an optimal catalytic performance, especially the excellent water vapor resistance. The result of the In Situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy demonstrated that toluene can be degraded at relatively low temperatures (＜100 °C). Benzyl alcohol, benzaldehyde, benzoic acid and maleic anhydride were the main intermediate products in toluene degradation process. This work reveals the value of bimetallic MOFs derived Co-Mn oxides for toluene oxidation and presents a novel avenue for designing mixed metal oxide catalysts with potential applications in VOCs catalytic oxidation.

A novel non-aqueous tertiary amine system for low energy CO2 capture developed via molecular dynamics simulation

The current technology for capturing CO2 using alkanolamine aqueous solutions is known for its high energy and capital costs. As a result, developing new absorbents for low-energy CO2 removal remains a challenge. An additional activator can promote CO2 absorption performance. However, it is based on experimental screening. In this study, based on molecular dynamic simulation, we have successfully developed a novel and energy-efficient CO2 absorbent by combining N, N-Dimethylethanolamine (DMEA), and ethylene glycol (EG), with different activators, including ethanolamine (MEA), ethylenediamine (EDA), and piperazine (PZ). The addition of these activators significantly enhances the CO2 absorption performance of DMEA-based absorbents. Among them, DMEA-PZ-EG exhibits the maximum CO2 absorption rate and capacity, achieving 6.35 (g-CO2/(kg-soln.·min.)) and 96.5 (g-CO2/kg-soln.), respectively, representing a 230.1 % and 206.35 % improvement over 2M DMEA-EG absorbent. Moreover, compared to a 30 wt% MEA solution, the energy consumption of DMEA-based absorbents is reduced by 33.93–51.56 %. The reaction products were characterized using various spectroscopic techniques, including Attenuated Total Reflectance Fourier Transform Infrared spectroscopy (ATR-FTIR), and 1D and 2D Nuclear Magnetic Resonance spectroscopy (1H and 13C NMR). The NMR results confirmed that DMEA becomes protonated after CO2 absorption in the DMEA-EG mixture. The deprotonation of EG promote its reaction with CO2, resulting in the forming of EG carbonates. This assumption has been confirmed by the IR spectrum. Furthermore, the effect of activators on CO2 absorption has been analysed at the molecular level through molecular dynamics simulation and a new method is proposed to predict the CO2 absorption performance of non-aqueous solvents. Using non-aqueous DMEA absorbents presents a promising approach for improving CO2 capture efficiency, reducing energy consumption, and facilitating regeneration.

Engineering Lewis-Acid Defects on ZnO Quantum Dots by Trace Transition-Metal Single Atoms for High Glycerol-to-Glycerol Carbonate Conversion.

Efficient conversion of biomass wastes into valuable chemicals has been regarded as a sustainable approach for green and circular economy. Herein, a highly efficient catalytic conversion of glycerol (Gly) into glycerol carbonate (GlyC) by carbonylation with the commercially available urea is presented using low-cost transition metal single atoms supported on zinc oxide quantum dots (M1-ZnO QDs) as a catalyst without using any solvent. A facile one-step wet chemical synthesis allows various types of metal single atoms to simultaneously dope and introduce Lewis-acid defects in the ZnO QD structure. It is found that doping with a trace amount of isolated metal atoms greatly boosts the catalytic activity with Gly conversion of 90.7%, GlyC selectivity of 100.0%, and GlyC yield of 90.6%. Congruential results from both Density Functional Theory (DFT)and in situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy (in situ DRIFTS) studies reveal that the superior catalytic performance can be attributed to the enriched Lewis acid sites that endow optimal adsorption, formation of the intermediate for coupling between urea and Gly, and desorption of GlyC. Moreover, the tiny size of ZnO QDs efficiently promotes the accessibility of these active sites to the reactants.

Nanoparticle Uptake and Bioaccumulation in Pisum sativum L. (Green Pea) Analyzed via Dark-Field Microscopy, Infrared Spectroscopy, and Principal Component Analysis Combined with Machine Learning

The green pea (Pisum sativum L.) is an economically, nutritionally, and culturally important legume. It is a crop that is subject to various investigations due to its popularity with the development of various protocols in different topics, except for nano-biotechnological studies. This work was carried out to evaluate the uptake, distribution, translocation, and bioaccumulation of the single-walled carbon nanotubes (CNTs) and gold nanoparticles (AuNPs) within the economically important plant Pisum sativum morphologically and anatomically with a dark-field microscopy system. Data were analyzed for morphological parameters such as stem, tendril, root length, number, shape, width-length of the stipules, and root-stem-stipule. Our results proved the stimulation for growth and anatomical parameters such as CNTs aggregates and AuNPs particles at paranchyma, cortex, spongia cells, starch formation and accumulation in lenticels, stoma cells, and stomatal pores. In this study, we compared the utilization of the entire available Attenuated Total Reflectance—Fourier Transform Infrared Spectroscopy (ATR-FTIR) spectral range (525–4000 cm−1) for conducting principal component analysis (PCA) without excluding any specific spectral wavenumbers with the spectral range chosen based on larger PCA loadings. The results demonstrate that for both chosen spectral ranges of the PCA score plots, utilizing only the first three principal components (PCs), we effectively visually separated three groups: (1) plants treated with Au NPs, (2) plants treated with CNTs, and (3) control plants without nanoparticle treatment using ATR-FTIR spectral data from combined samples of root, stem, and leaves from the Pisum sativum plant. Our investigation shows that green pea, a species of the Fabaceae family, is low-cost, fast, and non-toxic and requires an environmentally safe process in the area of nanotechnology in bio-application regarding the green synthesis of nanoparticles; it is a step for green mining, phytoremediation, delivering drugs, and biomolecules. Our findings show that green pea and the Fabaceae family have more advantages for the biological synthesis of C-Au nanoparticles and guide soil health, agricultural development, pharmaceuticals, drug delivery science, and other types of medicinal investigations with a new approach, while a lot of economic plants in the Fabaceae family will be available for the green synthesis of more NPs with single and rapid protocols and will be a popular family in nano-biotechnological studies in the next few decades.

Photocatalytic activity of Ho3+-Yb3+ activated BiVO4 upconverting phosphors

The BiVO4:Ho3+-Yb3+ upconverting phosphors have been synthesized by using the chemical co-precipitation method and optimized with 0.7 % Ho3+ + 6 % Yb3+ combination through frequency upconversion emission study. The synthesized phosphors have been characterized through XRD (X-Ray diffraction), FESEM (Field emission scanning electron microscopy), HR-TEM (High resolution- Transmission electron microscopy), UV–vis diffuse reflectance spectroscopy (DRS), Raman, and FT-IR (Fourier transform infrared spectroscopy). The XPS (X-ray photoelectron spectroscopy) analysis has been performed to study the elemental composition, chemical, and electronic states of the atoms present in the optimized sample. The specific surface area of the pure and optimized phosphors has been determined through BET (Brunauer-Emmett-Teller) analysis. From the XRD analysis, it is clear that on doping, the crystal structure of BiVO4 changes from monoclinic to tetragonal structure. The values of rate constants for the photocatalytic performance of the upconverting codoped and pure BiVO4 phosphors under the illumination with an artificial solar lamp for degradation of MB dye are found to be 0.00498 min−1 and 0.00269 min−1, respectively. To verify these results, the same experiment has also been performed under the visible LED (Light-emitting diode) light illumination. This enhancement of ∼ 85 % in the rate constant of the photocatalytic performance ensured the utilization of the NIR portion of the light by the codoped BiVO4 phosphors through the frequency upconversion process. The material’s recycling photocatalysis experiment for three cycles has been performed to check its reusability. The upconversion emission and XRD analysis of the materials after photocatalysis have been performed. From this study, it is confirmed that the stability of the sample is better even after three cycles of photocatalytic dye degradation experiment.

Enhanced NOx reduction on CePO4 catalysts: Cu-loading, phosphotungstic acid, and insights from In-situ DRIFTs and DFT

This study investigates the effects of varying Cu/Ce doping ratios on the NH3-SCR denitrification efficiency using Cu-HPW/CePO4 catalysts, where CePO4 serves as the support and copper-doped phosphotungstic acid (HPW) acts as the active phase. The NH3-SCR reaction mechanism was studied by In-situ Diffuse Reflectance Infrared Fourier Transform Spectroscopy (In-situ DRIFTs) and Density Functional Theory (DFT). In-situ DRIFTs were employed to delve into the intricacies of adsorption and transformation dynamics at the surface sites of catalysts. This approach furnished a robust theoretical foundation aimed at augmenting the efficacy of low-temperature denitrification catalysts. DFT calculations were used to systematically investigate the reaction pathways, intermediates, transition states, and energy barriers over the HPW structure model to complete the NH3-SCR reaction. Empirical evidence suggests that modifying the catalysts with copper substantially enhances their denitrification efficacy and extends their operational temperature spectrum. A notable initial increase in denitrification efficiency was observed with increasing levels of copper modification, followed by a decline. Within the HPW-O15H site, the NH3-SCR reaction advances through both the E-R and L-H mechanisms, encompassing processes such as NH3 adsorption, intermediate formation and transformation, and product release.