jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ching‐Wen Lou | Meng-Meng Xie | Yandong Yang | Hongyang Wang | Zhi-Ke Wang | Lu Zhang | Chien‐Teng Hsieh | Liyan Liu | Mei‐Chen Lin | Tingting Li
Source: Nanomaterials (article, 2024-05-20)
Field: Materials Science — Materials Chemistry

Carbon Nanofiber Membranes Loaded with MXene@g-C3N4: Preparation and Photocatalytic Property In this study, a Ti<sub>3</sub>C<sub>2</sub> MXene@g-C<sub>3</sub>N<sub>4</sub> composite powder (TM-CN) was prepared by the ultrasonic self-assembly method and then loaded onto a carbon nanofiber membrane by the self-assembly properties of MXene for the treatment of organic pollutants in wastewater. The characterization of the TM-CN and the C-TM-CN was conducted via X-ray diffraction (XRD), scanning electron microscopy (SEM), X-ray photoelectron spectroscopy (XPS), and Fourier transform infrared spectrometer (FTIR) to ascertain the successful modification. The organic dye degradation experiments demonstrated that introducing an appropriate amount of Ti<sub>3</sub>C<sub>2</sub> MXene resulted in the complete degradation of RhB within 60 min, three times the photocatalytic efficiency of a pure g-C<sub>3</sub>N<sub>4</sub>. The C-TM-CN exhibited the stable and outstanding photocatalytic degradation of the RhB solution over a wide range of pH values, indicating the characteristics of the photodegradation of organic pollutants in a wide range of aqueous environments. Furthermore, the results of the cyclic degradation experiments demonstrated that the C-TM-CN composite film maintained a degradation efficiency of over 85% after five cycles, thereby confirming a notable improvement in its cyclic stability. Consequently, the C-TM-CN composite film exhibits excellent photocatalytic performance and is readily recyclable, making it an auspicious eco-friendly material in water environment remediation. Photocatalysis ; Membrane ; Materials science ; Nanofiber ; Chemical engineering ; Carbon nanofiber ; Nanotechnology ; Composite material ; Chemistry ; Carbon nanotube ; Catalysis ; Organic chemistry ; Engineering MXene and MAX Phase Materials ; Advanced Photocatalysis Techniques ; Covalent Organic Framework Applications
Authors: Domenico Corona | Francesco Buonocore | F. Bechstedt | Massimo Celino | Olivia Pulci
Source: Nanomaterials (article, 2024-01-26)
Field: Materials Science — Materials Chemistry

Structural, Electronic and Vibrational Properties of B24N24 Nanocapsules: Novel Anodes for Magnesium Batteries We report on DFT-TDDFT studies of the structural, electronic and vibrational properties of B24N24 nanocapsules and the effect of encapsulation of homonuclear diatomic halogens (Cl2, Br2 and I2) and chalcogens (S2 and Se2) on the interaction of the B24N24 nanocapsules with the divalent magnesium cation. In particular, to foretell whether these BN nanostructures could be proper negative electrodes for magnesium-ion batteries, the structural, vibrational and electronic properties, as well as the interaction energy and the cell voltage, which is important for applications, have been computed for each system, highlighting their differences and similarities. The encapsulation of halogen and chalcogen diatomic molecules increases the cell voltage, with an effect enhanced down groups 16 and 17 of the periodic table, leading to better performing anodes and fulfilling a remarkable cell voltage of 3.61 V for the iodine-encapsulated system. Nanocapsules ; Chalcogen ; Magnesium ; Homonuclear molecule ; Materials science ; Diatomic molecule ; Halogen ; Nanotechnology ; Molecule ; Chemistry ; Crystallography ; Organic chemistry ; Nanoparticle ; Metallurgy Boron and Carbon Nanomaterials Research ; Advancements in Battery Materials ; MXene and MAX Phase Materials
Authors: Man Zhang | V. Jagadeesha Angadi | Shoyebmohamad F. Shaikh | Ashok Kumar
Source: Micromachines (review, 2024-07-03)
Field: Materials Science — Materials Chemistry

The Intrinsic Relationship between Photoluminescence and Photocatalysis of MMoO4/MWO4 (M = Mg, Ca, Sr and Ba) Heterojunctions: Heterojunction Construction, Mechanism Insight and Development Tendency The migration behavior of electron and hole pairs determines both photoluminescence and photocatalytic activity, which are two distinct properties of semiconductor materials. The photoluminescence and photocatalytic activity of semiconductor materials also exhibit strong method-dependent behavior under the influence of synthesis methods. In this review, the synthesis methods of MMoO<sub>4</sub>, MWO<sub>4</sub> and MMoO<sub>4</sub>/MWO<sub>4</sub> (M = Mg, Ca, Sr and Ba) heterojunction composites and their photoluminescence and photocatalytic activities are reviewed for the first time. The effects of different M ions on the photoluminescence and photocatalytic activity of MMoO<sub>4</sub>/MWO<sub>4</sub> heterojunction composites are also reviewed. There is also a discussion about the intrinsic correlation mechanism between photoluminescence and photocatalytic activity. Different M ions result in different coordination environments in MMoO<sub>4</sub>/MWO<sub>4</sub> heterojunction composites, which leads to different photoluminescence and photocatalytic mechanisms of different MMoO<sub>4</sub>/MWO<sub>4</sub> heterojunction composites. This review provides theoretical reference and technical guidance for future research on MMoO<sub>4/</sub>MWO<sub>4</sub> heterojunction composites. Photoluminescence ; Heterojunction ; Photocatalysis ; Materials science ; Semiconductor ; Nanotechnology ; Chemical engineering ; Optoelectronics ; Chemistry ; Catalysis ; Organic chemistry Luminescence Properties of Advanced Materials ; Advanced Photocatalysis Techniques ; Magnesium Oxide Properties and Applications
Authors: Amirhossein Ghavampoor | Naeimeh Bahri‐Laleh | Samahe Sadjadi | Mehdi Nekoomanesh | Amir Vahid | Josep Duran | Maciej Spiegel | Albert Poater
Source: Journal of Molecular Liquids (article, 2024-08-19)
Field: Materials Science — Polymers and Plastics

A green approach to synthesize polybutene lubricants from mixed C4 monomers using supported dendritic ionic liquids Lubricants, composed of a base oil and various additives, reduce friction and abrasion between moving surfaces. High-performance lubricants, especially in the automotive and space industries, have driven advancements in synthetic oils like polyalphaolefins (PAOs), known for their high viscosity index and stability. Low molecular weight polyisobutylenes (PIBs) are used in multiple applications, including as viscosity improvers. PIBs are produced via cationic polymerization of isobutylene using Lewis acid initiators and co-initiators, often conducted at low temperatures with harmful substances like BF3. Efforts are being made to develop more eco-friendly processes, such as using AlCl3 and ionic liquids (ILs). In this research, boehmite-supported dendritic ILs (Gen1 and Gen2) were synthesized and tested as co-initiators in Raffinate-1 polymerization. The ILs improved the stability of the catalytic system, allowing for reduced AlCl3 usage, and produced PIBs with desirable molecular weight and viscosity characteristics. Density Functional Theory calculations unveiled the importance of the interaction of AlCl3 with the ionic liquids. Ionic liquid ; Polybutene ; Monomer ; Chemical engineering ; Chemistry ; Organic chemistry ; Materials science ; Polymer ; Engineering Polymer crystallization and properties ; Thermal and Kinetic Analysis ; Chemistry and Chemical Engineering
Authors: Walied A.A. Mohamed | Hala H. Abd El‐Gawad | Hanan A. Mousa | Hala T. Handal | Hoda R. Galal | Ibrahem A. Ibrahem | Ahmed A. El‐Beih | Mona M. Fawzy | Mahmoud Ahmed | Saleh D. Mekkey | Ammar A. Labib
Source: Nanotechnology Reviews (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Confinement size effect on dielectric properties, antimicrobial activity, and recycling of TiO <sub>2</sub> quantum dots <i>via</i> photodegradation processes of Congo red dye and real industrial textile wastewater Abstract This article reports on the synthesis, characterization, and application of titanium dioxide quantum dots (TDS) for wastewater treatment. Three TDS samples were synthesized via a low-temperature precipitation method with calcination at 280°C (TDS1), 290°C (TDS2), and 300°C (TDS3). Characterization techniques such as X-ray powder diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy confirmed the high crystallinity, purity, and quantum confinement of the TDS with sizes of 3.1, 5.5, and 8.5 nm, respectively. The photocatalytic activity of TDS was evaluated by degrading Congo red dye under xenon lamp irradiation. TDS1, with the smallest size of 3.1 nm and the largest bandgap of 3.09 eV, showed the highest photodegradation rate of 22.49 × 10 −3 S −1 . TDS1 also showed effective degradation of real industrial textile wastewater under sunlight over nine repeated cycles of use. The antibacterial activity of TDS against Bacillus subtilis and Candida albicans was demonstrated, with the highest inhibition by TDS1 attributed to its higher surface area. Overall, the study shows the high photocatalytic and antimicrobial potential of synthesized TDS, especially the smallest 3.1 nm TDS1 sample. The recycling results also showcase the reusability of TDS for wastewater treatment. Photodegradation ; Photocatalysis ; Crystallinity ; Materials science ; Congo red ; Calcination ; X-ray photoelectron spectroscopy ; Titanium dioxide ; Nuclear chemistry ; Chemical engineering ; Adsorption ; Chemistry ; Catalysis ; Composite material ; Organic chemistry Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques ; Carbon and Quantum Dots Applications
Authors: Ziyu Zhang | Zhishuang Yuan | Ziyan Zhang | Jing Guan | Weiqiang Tan | Guangyao Zhang | Huining Chai
Source: Applied Organometallic Chemistry (article, 2024-10-24)
Field: Materials Science — Materials Chemistry

Theoretical Calculation–Driven Metal–Organic Framework Nanozymes: Catalytic Mechanisms and Applications ABSTRACT Metal–organic framework (MOF) nanozymes have garnered widespread attention in the field of biomimetic catalysis due to their highly controllable porous structure and surface functionalization, enabling them to mimic the catalytic activity and specificity of natural enzymes while offering greater stability and reusability. In recent years, significant progress has been made in the theoretical computation studies of MOF nanozymes' catalytic reactions, providing deep insights into their catalytic and analytical mechanisms. This review comprehensively gathers the latest research progress of theoretical calculation–driven MOF nanozymes on their catalytic mechanisms and applications. First, the methods that can be used for theoretical calculations of MOF nanozymes, especially density functional theory (DFT), are reviewed to help deeply analyze the active site distribution, electron transfer pathways, and adsorption and activation mechanisms of reactants of MOF nanozymes. Subsequently, this review deeply studies the contribution of these theoretical calculation methods to revealing the catalytic reaction mechanism of MOF nanozymes (such as active sites and enzyme‐like activity), especially the specific role of electron transfer and reaction energy changes in key reaction steps. Finally, this review looks forward to the challenges and opportunities in the theoretical computation for the future design and application of MOF nanozymes, especially in accurately predicting catalytic activities, understanding complex reaction mechanisms, and guiding the synthesis of new nanozyme materials. By integrating theoretical calculations with experimental research, the study of MOF nanozymes is expected to forge new avenues in biomimetic catalysis and provide effective strategies for addressing challenges in the fields of sensing, biomedicine, and environmental protection. Chemistry ; Metal-organic framework ; Catalysis ; Metal ; Nanotechnology ; Combinatorial chemistry ; Organic chemistry Advanced Nanomaterials in Catalysis ; Nanocluster Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications
Authors: Giulia De Felice | Sirui Li | Gaetano Anello | Chantal Petit | Fausto Gallucci | Evgeny V. Rebrov
Source: Catalysis Today (article, 2024-05-27)
Field: Materials Science — Materials Chemistry

Plasma assisted non-oxidative methane coupling over Ni-Fe mixed metal oxides In this work, Ni-Fe mixed metal oxides with different Fe/Ni molar ratios of 0.33, 1 and 3 were synthesized by hydrothermal method at a constant pH. The obtained catalysts were characterized via XRD, TEM, ICP-OES, XPS and nitrogen physisorption. The catalysts were tested at room temperature for plasma-assisted non-oxidative coupling of methane with a mixture of 20 vol.% CH4 in Ar in a planar DBD reactor with an electrode gap of 1.5 mm. The Fe3Ni showed the highest methane conversion of 7.4% with a 26% selectivity towards ethylene and an energy consumption as low as 0.55 MJ·molC2H4-1. The XPS spectra of Fe3Ni showed a surface enrichment in Ni3+ and Fe2+ promoting ethylene desorption rate as compared with the other two synthesized catalysts. The CH4 conversion increases up to 5 times with decreasing the CH4/Ar molar ratio in the feed at constant flow rate of 100 ml∙min-1. All the catalysts showed a similar relative decrease of conversion and increase of energy consumption. Negligible carbon deposition rate was observed and the total selectivity to C2 and C3 hydrocarbons was close to 100%, indicating the advantages of the catalytic formulation proposed for methane activation in plasma environment. Oxidative coupling of methane ; Methane ; Catalysis ; Oxidative phosphorylation ; Metal ; Chemistry ; Coupling (piping) ; Heterogeneous catalysis ; Inorganic chemistry ; Materials science ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; CO2 Reduction Techniques and Catalysts
Authors: Sumati Patil | Daniele Perilli | Mirco Panighel | Anu Baby | Cinzia Cepek | Giovanni Comelli | Cristiana Di Valentin | Cristina Africh
Source: Surfaces and Interfaces (article, 2024-06-29)
Field: Materials Science — Materials Chemistry

A novel synthesis route with large-scale sublattice asymmetry in boron doped graphene on Ni(111) One of the promising ways to functionalize graphene is incorporation of heteroatoms in carbon sp2 lattice, as it is proven to be an efficient and versatile method for controllably tuning chemistry of graphene. We present unique, contamination-free method for selectively doping graphene with B dopants, which are incorporated in layer from a reservoir created in the bulk of Ni(111) single crystal, during standard CVD growth process, leading to clean, versatile and efficient method for creating B-doped graphene. We combine experimental (STM, XPS) and theoretical (DFT, simulated STM) studies to understand structural and chemical properties of substitutional B dopants. Along with previously reported substitutional B in fcc sites, we have observed, for the first time, two more defects, namely substitutional B in top sites and interstitial B in octahedral subsurface sites. Extensive STM investigations confirm presence of low and high concentration regions of B dopants in as-prepared B-doped graphene, indicating non-uniform boron incorporation. Among two substitutional sites, no preference is observed in low-concentration B-doped regions, whereas in high B concentration regions, one of the sublattices is preferred for incorporation, along with alignment of defects. This generates an asymmetric sublattice doping in as-grown B-doped graphene, which is theoretically predicted to result in notable band gap. Materials science ; Graphene ; Asymmetry ; Boron ; Doping ; Scale (ratio) ; Condensed matter physics ; Nanotechnology ; Chemical physics ; Optoelectronics ; Organic chemistry ; Particle physics ; Quantum mechanics Graphene research and applications ; Advancements in Battery Materials ; Chemical and Physical Properties of Materials
Authors: Jincy Parayangattil Jyothibasu | You-Ching Tien | Zi-Ting Chen | Hongta Yang | Tzu Hsuan Chiang | Ahmed F. M. EL‐Mahdy | Rong‐Ho Lee
Source: ACS Omega (article, 2024-06-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Iron Sulfide Microspheres Supported on Cellulose-Carbon Nanotube Conductive Flexible Film as an Electrode Material for Aqueous-Based Symmetric Supercapacitors with High Voltage Nanostructured iron disulfide (FeS2) was uniformly deposited on regenerated cellulose (RC) and oxidized carbon nanotube (CNT)-based composite films using a simple chemical bath deposition method to form RC/CNT/FeS2 composite films. The RC/CNT composite film served as an ideal substrate for the homogeneous deposition of FeS2 microspheres due to its unique porous architecture, large specific surface area, and high conductivity. Polypyrrole (PPy), a conductive polymer, was coated on the RC/CNT/FeS2 composite to improve its conductivity and cycling stability. Due to the synergistic effect of FeS2 with high redox activity and PPy with high stability and conductivity, the RC/CNT/FeS2/PPy composite electrode exhibited excellent electrochemical performance. The RC/CNT/0.3FeS2/PPy-60 composite electrode tested with Na2SO4 aqueous electrolyte could achieve an excellent areal capacitance of 6543.8 mF cm–2 at a current density of 1 mA cm–2. The electrode retained 91.1% of its original capacitance after 10,000 charge/discharge cycles. Scanning electron microscopy (SEM) images showed that the ion transfer channels with a pore diameter of 5–30 μm were formed in the RC/CNT/0.3FeS2/PPy-60 film after a 10,000 cycle test. A symmetrical supercapacitor device composed of two identical pieces of RC/CNT/0.3FeS2/PPy-60 composite electrodes provided a high areal capacitance of 1280 mF cm–2, a maximum energy density of 329 μWh cm–2, a maximum power density of 24.9 mW cm–2, and 86.2% of capacitance retention after 10,000 cycles at 40 mA cm–2 when tested at a wide voltage window of 1.4 V. These results demonstrate the greatest potential of RC/CNT/FeS2/PPy composite electrodes for the fabrication of high-performance symmetric supercapacitors with high operating voltages. Supercapacitor ; Materials science ; Carbon nanotube ; Electrode ; Sulfide ; Aqueous solution ; Microsphere ; Cellulose ; Electrical conductor ; Chemical engineering ; Nanotube ; Nanotechnology ; Electrochemistry ; Composite material ; Chemistry ; Organic chemistry ; Metallurgy Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Nanomaterials for catalytic reactions
Authors: Yishan Jiang | Ying Xu | Qichao Zhang | Xin Zhao | Xiao Feng | Xinbo Wang | Guojun Ma
Source: Catalysts (article, 2024-02-19)
Field: Materials Science — Materials Chemistry

Templated Synthesis of Cu2S Hollow Structures for Highly Active Ozone Decomposition Nowadays, it is highly desired to develop highly active and humidity-resistive ozone decomposition catalysts to eliminate the ozone contaminant, one of the primary pollutants in the air. In this work, a series of Cu2S hollow structured materials were rapidly synthesized using different structured Cu2O templates. The Cu2S from porous Cu2O showed the highest ozone catalytic decomposition efficiency of &gt;95% to 400 ppm ozone with a weight hourly space velocity of 480,000 cm3·g−1·h−1 in dry air. Importantly, the conversion remained &gt;85% in a high relative humidity of 90%. The mechanism was explored by diffusive reflectance infrared spectroscopy which showed the decomposition intermediate of O22−, and X-ray photoelectron spectroscopy revealed the dual active site of both Cu and S. The EPR and UPS characterization results also explained the superiority of porous Cu2S catalysts from the material itself. All these results show the effective decomposition of ozone by Cu2S, especially in harsh environments, promising for active ozone elimination. Ozone ; Decomposition ; Catalysis ; Materials science ; X-ray photoelectron spectroscopy ; Relative humidity ; Porosity ; Chemical engineering ; Chemistry ; Meteorology ; Organic chemistry ; Composite material Catalytic Processes in Materials Science ; Advanced Photocatalysis Techniques ; ZnO doping and properties
Authors: Ana Sanz-Matı́as | Fabrice Roncoroni | Siddharth Sundararaman | David Prendergast
Source: Nature Communications (article, 2024-02-15)
Field: Materials Science — Materials Chemistry

Ca-dimers, solvent layering, and dominant electrochemically active species in Ca(BH4)2 in THF Divalent ions (Mg, Ca, and Zn) are being considered as competitive, safe, and earth-abundant alternatives to Li-ion electrochemistry, but present challenges for stable cycling due to undesirable interfacial phenomena. We explore the formation of electroactive species in the electrolyte Ca(BH<sub>4</sub>)<sub>2</sub>∣THF using molecular dynamics coupled with a continuum model of bulk and interfacial speciation. Free-energy analysis and unsupervised learning indicate a majority population of neutral Ca dimers and monomers with diverse molecular conformations and an order of magnitude lower concentration of the primary electroactive charged species - the monocation, CaBH[Formula: see text] - produced via disproportionation of neutral complexes. Dense layering of THF molecules within ~1 nm of the electrode surface strongly modulates local electrolyte species populations. A dramatic increase in monocation population in this interfacial zone is induced at negative bias. We see no evidence for electrochemical activity of fully-solvated Ca<sup>2+</sup>. The consequences for performance are discussed in light of this molecular-scale insight. Electrochemistry ; Electrolyte ; Disproportionation ; Population ; Divalent ; Molecule ; Chemistry ; Ion ; Electrode ; Physical chemistry ; Organic chemistry Hydrogen Storage and Materials ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials
Authors: Carmen Martínez-Alonso | Javier LLorca
Source: ACS Omega (article, 2024-06-24)
Field: Materials Science — Materials Chemistry

Applicability of the d-Band Model to Predict the Influence of Elastic Strains on the Adsorption Energy of Different Adsorbates onto Pt and PtO<sub>2</sub> Surfaces The influence of elastic strains on the adsorption processes of seven adsorbates (H, C, N, O, CO, NO, and H) onto the surface of Pt(111) and PtO<sub>2</sub> (110) has been investigated using density functional theory (DFT) simulations. The total adsorption energy was decomposed into mechanical and electronic contributions. Our results indicate that elastic strain in metals affects the adsorption energy by modifying the electronic structure of the surface rather than changing the physical space where the atoms reside after adsorption. In fact, the mechanical contribution to the adsorption energy in Pt was negligible compared to the electronic interaction and independent of the deformation. The mechanical contribution in the case of PtO<sub>2</sub> was also independent of the applied strain, but its magnitude was slightly higher due to the ionic bonding between Pt and O atoms in the slab. The variation of the electronic contribution to the adsorption energy in Pt and PtO<sub>2</sub> followed the predictions of the d-band model for all adsorbates, expanding its applicability to different adsorbates onto the same surface and to oxides. Adsorption ; Ionic bonding ; Materials science ; Density functional theory ; Slab ; Chemical physics ; Electronic structure ; Band gap ; Physical chemistry ; Computational chemistry ; Thermodynamics ; Chemistry ; Ion ; Physics ; Organic chemistry Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors ; nanoparticles nucleation surface interactions