jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: JianBo Chen | Yu Liu | ShangDong Li | Lin Lin | Yadong Li | Wen Huang | Junxiong Guo
Source: Science China Technological Sciences (article, 2023-12-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ferroelectric-controlled graphene plasmonic surfaces for all-optical neuromorphic vision Graphene ; Neuromorphic engineering ; Materials science ; Plasmon ; Optoelectronics ; Terahertz radiation ; Ferroelectricity ; Convolutional neural network ; MNIST database ; Computer science ; Artificial intelligence ; Nanotechnology ; Artificial neural network Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic and Optical Devices
Authors: Qiang Ma | Xianglong Zhang | Jie Li | Yingjie Zhang | Qingyuan Wang | Li Zeng | Yige Yang | Yonghong Xie | Jin Huang
Source: Molecules (review, 2023-11-16)
Field: Chemistry — Organic Chemistry

Transition Metal Catalysts for Atmospheric Heavy Metal Removal: A Review of Current Innovations and Advances Atmospheric heavy metal pollution presents a severe threat to public health and environmental stability. Transition metal catalysts have emerged as a potent solution for the selective capture and removal of these pollutants. This review provides a comprehensive summary of current advancements in the field, emphasizing the efficiency and specificity of nanostructured transition metals, including manganese, iron, cobalt, nickel, copper, and zinc. Looking forward, we delve into the prospective trajectory of catalyst development, underscoring the need for materials with enhanced stability, regenerability, and environmental compatibility. We project that advancements in computational materials science, nanotechnology, and green chemistry will be pivotal in discovering innovative catalysts that are economically and environmentally sustainable. The integration of smart technologies for real-time monitoring and adaptive control is anticipated to revolutionize heavy metal remediation, ensuring efficient and responsive pollution abatement strategies in the face of evolving industrial scenarios and regulatory landscapes. Environmental remediation ; Environmental science ; Nanotechnology ; Pollutant ; Environmental pollution ; Catalysis ; Pollution ; Materials science ; Chemistry ; Environmental protection ; Contamination Nanomaterials for catalytic reactions ; Mercury impact and mitigation studies ; Environmental remediation with nanomaterials
Authors: M. Diaby | Asma Alimi | Afrah Bardaoui | Diogo M.F. Santos | R. Chtourou | I. Ben Assaker
Source: Sustainability (article, 2023-07-30)
Field: Materials Science — Polymers and Plastics

Correlation between the Experimental and Theoretical Photoelectrochemical Response of a WO3 Electrode for Efficient Water Splitting through the Implementation of an Artificial Neural Network Since the discovery of photoelectrochemical (PEC) water splitting with titanium dioxide electrodes in the presence of ultraviolet light, much work has been conducted to build an effective PEC water splitting system and develop novel photoelectrodes. Using a facile and controllable electrodeposition method, a thin tungsten trioxide (WO3) film electrode onto a stainless steel (SS) substrate was synthetized. The effect of the deposition time on the structural, morphological, optical, and electrical properties of the as-grown WO3 thin films was assessed. XRD spectra of the obtained films reveal the polycrystalline nature of WO3 with a triclinic phase and exhibit a sharp transition to the (002) plane when the deposition time was extended beyond 10 min. The surface morphology showed a remarkable change in the grain size, thickness, and surface roughness when varying the deposition time. UV–Vis spectrophotometry revealed that the optical band gap values of WO3 decreased from 1.78 to 1.36 eV by extending the electrodeposition duration from 10 to 30 min, respectively. Notably, as indicated from the PEC measurements, the obtained photoelectrode exhibited the effects of the deposition time on the photocurrent density, and the maximum value obtained was around 0.07 mA cm−2 for the sample deposited at 10 min. Finally, this study presents for the first time an artificial neural network model to predict the PEC behavior of the prepared photoanode, with a highly satisfactory performance of less than 0.05% error. The low cost and simply synthetized WO3/SS electrode with superior electrochemical performance and the excellent correlation between the experimental and theoretical results demonstrate its potential for practical application in water splitting and hydrogen production. Tungsten trioxide ; Materials science ; Water splitting ; Photocurrent ; Electrode ; Crystallite ; Thin film ; Electrochemistry ; Deposition (geology) ; Analytical Chemistry (journal) ; Chemical engineering ; Photocatalysis ; Optoelectronics ; Tungsten ; Nanotechnology ; Metallurgy ; Chemistry ; Catalysis Transition Metal Oxide Nanomaterials ; Advanced Photocatalysis Techniques ; Gas Sensing Nanomaterials and Sensors
Authors: Yufei Xue | Lei Gao | Yujiao Ye | Shihao He | Li Jiang | Yuan Tian | Weina Ren | Xuxia Shai | Tingting Wei | Chunhua Zeng | Hua Wang
Source: Science China Materials (article, 2023-08-01)
Field: Materials Science — Materials Chemistry

Emerging group-11 monochalcogenide MX (M = Cu, Ag, Au; X = S, Se, Te) monolayers: Two-dimensional polarized metals and visible-light-driven photocatalysts Monolayer ; Chalcogenide ; Materials science ; Heterojunction ; Visible spectrum ; Band gap ; Graphene ; Water splitting ; Semiconductor ; Metal ; Photocatalysis ; Optoelectronics ; Nanotechnology ; Chemistry ; Catalysis 2D Materials and Applications ; MXene and MAX Phase Materials ; Quantum Dots Synthesis And Properties
Authors: Chang‐Ju Lee | Nirmal K. Shee | Hee‐Joon Kim
Source: RSC Advances (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Fabrication and properties of Sn(<scp>iv</scp>) porphyrin-linked porous organic polymer for environmental applications A robust porous organic polymer cross-linked by Sn(iv) porphyrin (SnPOP) was fabricated by reacting <i>trans</i>-dihydroxo-[5,15,10,20-tetrakis(phenyl)porphyrinato]tin(iv) (SnP) with fluorinated polyimide (FPI) <i>via</i> sol-gel formation, followed by supercritical CO<sub>2</sub> drying. The structural and porous properties of SnPOP were characterized using FT-IR, UV-vis, and fluorescence spectroscopies, along with field-emission scanning electron microscopy and gas sorption experiments. The reaction between the SnP's oxophilic Sn(iv) center and FPI's carboxylic acid moiety resulted in a controllable cross-linked porous texture. This material features the desirable physical properties of porphyrin and exhibits mesoporous structures with a relatively high surface area. SnPOP is thermally stable at temperatures up to 600 °C and highly resistant to boiling water, strong acids, and bases, owing to its assembly <i>via</i> formation of covalent bonds instead of typically weaker hydrogen bonds. The modified chemical and morphological structures of SnPOP showed an impressive CO<sub>2</sub> uptake capacity of 58.48 mg g<sup>-1</sup> at 273 K, with a preference for CO<sub>2</sub> over N<sub>2</sub>. SnPOP showed significant efficiency in removing pollutant dyes, such as methylene blue and methyl orange, from dye-contaminated water. Additionally, SnPOP was a photocatalyst for fabricating silver nanoparticles of regular shape and size. All these properties make SnPOP a potential candidate for environmental applications like pollutant removal, gas storage, and separation. Porphyrin ; Fabrication ; Porosity ; Organic polymer ; Polymer ; Chemical engineering ; Chemistry ; Materials science ; Polymer chemistry ; Nanotechnology ; Organic chemistry ; Engineering Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Luminescence and Fluorescent Materials
Authors: Mohamed Rabia | Asmaa M. Elsayed | Maha Abdallah Alnuwaiser | Ahmed Adel A. Abdelazeez
Source: Micromachines (article, 2023-07-14)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ag2S-Ag2O-Ag/poly-2-aminobenzene-1-thiol Nanocomposite as a Promising Two-Electrode Symmetric Supercapacitor: Tested in Acidic and Basic Mediums A Ag<sub>2</sub>S-Ag<sub>2</sub>O-Ag/poly-2-aminobenzene-1-thiol (P2ABT) nanocomposite was prepared using the photopolymerization reaction using AgNO<sub>3</sub> as an oxidant. The size of the nanocomposite was about 40 nm, in which the morphology was confirmed using TEM and SEM analyses. The functional groups of Ag<sub>2</sub>S-Ag<sub>2</sub>O-Ag/P2ABT were confirmed using FTIR; also, XRD confirmed the inorganic Ag<sub>2</sub>S, Ag, and Ag<sub>2</sub>O formation. This nanocomposite has great performance in supercapacitor applications, with it tested in acidic (1.0 M HCl) and basic mediums (1.0 M NaOH). This pseudo-capacitor has great performance that appeared through the charge time in an acid medium in comparison to the basic medium with values of 118 s and 103 s, correspondingly. The cyclic voltammetry (CV) analysis further confirmed the excellent performance of the supercapacitor material, as indicated by the large area under the cyclic curve. The specific capacitance (C<sub>S</sub>) and energy density (E) values (at 0.3 A/g) were 92.5 and 44.4 F/g and 5.0 and 2.52 W·h·Kg<sup>-1</sup> in the acidic and basic mediums, correspondingly. The charge transfer was studied through a Nyquist plot, and the produced R<sub>s</sub> values were 4.9 and 6.2 Ω, respectively. Building on these findings, our objective is to make a significant contribution to the progress of supercapacitor technology through a prototype design soon. Nanocomposite ; Supercapacitor ; Cyclic voltammetry ; Materials science ; Nyquist plot ; Capacitance ; Fourier transform infrared spectroscopy ; Nuclear chemistry ; Electrode ; Chemical engineering ; Electrochemistry ; Nanotechnology ; Chemistry ; Physical chemistry ; Dielectric spectroscopy Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advanced battery technologies research
Authors: Shyama Charan Mandal | Frank Abild‐Pedersen
Source: ACS Catalysis (article, 2023-10-09)
Field: Materials Science — Materials Chemistry

Classification of Adsorbed Hydrocarbons Based on Bonding Configurations of the Adsorbates and Surface Site Stabilities The design of heterogeneous catalysts can be accelerated by identifying relevant descriptors that accurately and effectively link the binding and activation energies to reactivity. Herein, we investigated scaling relations between binding energies of various hydrocarbon-based adsorbates on three different Pt surfaces and metal binding energies estimated via the recently developed α-scheme model. We find that the scaling slopes are similar for certain groups of adsorbates, which then can be classified based on their spatial and electronic structure enabling fast description of binding strengths for each member of the class. Hence, our findings show that the binding energies of simple hydrocarbons CHx, x = {0,1,2,3,4}, and CHCH2 can be used to identify the binding energies of more complex hydrocarbon-based adsorbates. We introduce this classification to establish a generalizable scheme in which complex hydrogenation/dehydrogenation processes of higher hydrocarbons can be predicted via the binding energies of simpler hydrocarbon-based species and ultimately through surface site stabilities. Binding energy ; Dehydrogenation ; Hydrocarbon ; Scaling ; Chemistry ; Catalysis ; Adsorption ; Chemical physics ; Reactivity (psychology) ; Computational chemistry ; Binding site ; Metal ; Density functional theory ; Physical chemistry ; Organic chemistry ; Physics ; Atomic physics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Electrocatalysts for Energy Conversion
Authors: Lu Jia | Matthew D. Lloyd | M. R. Lees | Limin Huang | Richard I. Walton
Source: Inorganic Chemistry (article, 2023-03-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Limits of Solid Solution and Evolution of Crystal Morphology in (La<sub>1–<i>x</i></sub>RE<sub><i>x</i></sub>)FeO<sub>3</sub> Perovskites by Low Temperature Hydrothermal Crystallization The crystallization of a new series of A-site substituted lanthanum ferrite materials (La<sub>1-<i>x</i></sub>RE<sub><i>x</i></sub>)FeO<sub>3</sub> was explored by the hydrothermal method at 240 °C, for rare earth (RE) = Nd, Sm, Gd, Ho, Er, Yb, and Y, with 0 ≤ <i>x</i> ≤ 1. The effect of elemental substitution on the morphological, structural, and magnetic properties of the materials was studied using high-resolution powder X-ray diffraction, energy dispersive spectroscopy (EDS) on the scanning electron microscope, Raman spectroscopy, and SQUID magnetometry. If the radius of the La<sup>3+</sup> and the substituent ions is similar, such as for Nd<sup>3+</sup>, Sm<sup>3+</sup>, and Gd<sup>3+</sup>, homogeneous solid solutions are formed, with the orthorhombic GdFeO<sub>3</sub>-type structure, and a continuous evolution of Raman spectra with composition and distinct magnetic behavior from the end members. When the radius difference between substituents and La<sup>3+</sup> is large, such as for Ho<sup>3+</sup>, Er<sup>3+</sup>, Yb<sup>3+</sup>, and Y<sup>3+</sup>, then instead of forming solid solutions, crystallization in separate phases is found. However, low levels of element mixing are found and intergrowths of segregated regions give composite particles. In this case, the Raman spectra and magnetic behavior are characteristic of mixtures of phases, while EDS shows distinctive elemental segregation. A-site replacement induces an evolution in the crystallite shape with an increasing amount of substituent ions and this is most evident for RE = Y from cube-shaped crystals seen for LaFeO<sub>3</sub> to multipodal crystals for (La<sub>1-<i>x</i></sub>Y<sub><i>x</i></sub>)FeO<sub>3</sub>, providing evidence for a phase-separation-driven evolution of morphology. Raman spectroscopy ; Chemistry ; Crystallite ; Orthorhombic crystal system ; Crystallography ; Crystallization ; Ionic radius ; Solid solution ; Hydrothermal circulation ; Scanning electron microscope ; Lanthanum ; Analytical Chemistry (journal) ; Ion ; Crystal structure ; Materials science ; Inorganic chemistry ; Chemical engineering Multiferroics and related materials ; Magnetic and transport properties of perovskites and related materials ; Ferroelectric and Piezoelectric Materials
Authors: A. A. Shteinman
Source: Catalysts (article, 2023-02-15)
Field: Materials Science — Materials Chemistry

Metallocavitins as Advanced Enzyme Mimics and Promising Chemical Catalysts The supramolecular approach is becoming increasingly dominant in biomimetics and chemical catalysis due to the expansion of the enzyme active center idea, which now includes binding cavities (hydrophobic pockets), channels and canals for transporting substrates and products. For a long time, the mimetic strategy was mainly focused on the first coordination sphere of the metal ion. Understanding that a highly organized cavity-like enzymatic pocket plays a key role in the sophisticated functionality of enzymes and that the activity and selectivity of natural metalloenzymes are due to the effects of the second coordination sphere, created by the protein framework, opens up new perspectives in biomimetic chemistry and catalysis. There are two main goals of mimicking enzymatic catalysis: (1) scientific curiosity to gain insight into the mysterious nature of enzymes, and (2) practical tasks of mankind: to learn from nature and adopt from its many years of evolutionary experience. Understanding the chemistry within the enzyme nanocavity (confinement effect) requires the use of relatively simple model systems. The performance of the transition metal catalyst increases due to its retention in molecular nanocontainers (cavitins). Given the greater potential of chemical synthesis, it is hoped that these promising bioinspired catalysts will achieve catalytic efficiency and selectivity comparable to and even superior to the creations of nature. Now it is obvious that the cavity structure of molecular nanocontainers and the real possibility of modifying their cavities provide unlimited possibilities for simulating the active centers of metalloenzymes. This review will focus on how chemical reactivity is controlled in a well-defined cavitin nanospace. The author also intends to discuss advanced metal–cavitin catalysts related to the study of the main stages of artificial photosynthesis, including energy transfer and storage, water oxidation and proton reduction, as well as highlight the current challenges of activating small molecules, such as H2O, CO2, N2, O2, H2, and CH4. Nanotechnology ; Supramolecular catalysis ; Supramolecular chemistry ; Catalysis ; Chemistry ; Biomimetics ; Enzyme catalysis ; Biochemical engineering ; Materials science ; Organic chemistry ; Molecule ; Engineering Porphyrin and Phthalocyanine Chemistry ; Metal-Organic Frameworks: Synthesis and Applications ; Supramolecular Chemistry and Complexes
Authors: G. Cooper | Yamil J. Colón
Source: Molecular Systems Design & Engineering (article, 2023-01-01)
Field: Chemistry — Inorganic Chemistry

Metal–organic framework clustering through the lens of transfer learning Transfer learning performance across the textural space of metal–organic frameworks depends on the distance in principal component space. Cluster analysis ; Lens (geology) ; Transfer of learning ; Metal ; Materials science ; Computer science ; Artificial intelligence ; Geology ; Metallurgy ; Petroleum engineering Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Machine Learning and ELM
Authors: Harald Wallander | Dorotea Gajdek | Stefano Albertin | Gary S. Harlow | Nicolas Braud | Lars Buß | Jon‐Olaf Krisponeit | Jan Ingo Flege | J. Falta | Edvin Lundgren | Lindsay R. Merte
Source: ACS Catalysis (article, 2023-12-04)
Field: Materials Science — Materials Chemistry

Dynamic Behavior of Tin at Platinum Surfaces during Catalytic CO Oxidation Platinum–tin surfaces are active for CO oxidation, but their activity and the effects of tin oxide phases that form under reaction conditions are poorly understood. We have studied surface alloys of tin prepared on platinum single crystals during catalytic CO oxidation using near-ambient-pressure X-ray photoemission spectroscopy. On the flat terraces of Sn/Pt(111), a wetting layer of Sn(II) surface oxide forms, while on the stepped Sn/Pt(223) surface, 3D clusters of Sn(IV) oxide are formed. Oxidation of tin by O2 competes with the reduction of the oxides by CO under reaction conditions. Oxides that do not completely cover the surface can be reduced to metallic tin, while a fully covering layer of Sn(II) oxide cannot, showing the importance of oxide edge sites for the reduction process. The samples where 2D oxide layers are formed show a higher CO oxidation activity than for pure platinum at low temperatures, while the Sn(IV) oxide clusters on the stepped surfaces do not affect the measured CO oxidation rate. We therefore identify 2D Sn(II) oxide as an active phase for CO oxidation. While oxide island edges appear to make only minor contributions to conversion under these conditions, reactions at these sites play a major role in determining the phases present and their transformations. Platinum ; Oxide ; Catalysis ; Tin ; Tin oxide ; Inorganic chemistry ; Metal ; Redox ; Materials science ; Wetting ; Chemistry ; Metallurgy ; Composite material ; Organic chemistry Catalytic Processes in Materials Science ; ZnO doping and properties ; Electronic and Structural Properties of Oxides
Authors: Sangui Liu | Xin‐Bao Han | Colin Ophus | Shiyuan Zhou | Youhong Jiang | Yue Sun | Tiqing Zhao | Fei Yang | Meng Gu | Yuan‐Zhi Tan | Shi‐Gang Sun | Haimei Zheng | Hong‐Gang Liao
Source: Science Advances (article, 2023-07-28)
Field: Materials Science — Materials Chemistry

Observing ion diffusion and reciprocating hopping motion in water When an ionic crystal dissolves in solvent, the positive and negative ions associated with solvent molecules release from the crystal. However, the existing form, interaction, and dynamics of ions in real solution are poorly understood because of the substantial experimental challenge. We observed the diffusion and aggregation of polyoxometalate (POM) ions in water by using liquid phase transmission electron microscopy. Real-time observation reveals an unexpected local reciprocating hopping motion of the ions in water, which may be caused by the short-range polymerized bridge of water molecules. We find that ion oligomers, existing as highly active clusters, undergo frequent splitting, aggregation, and rearrangement in dilute solution. The formation and dissociation of ion oligomers indicate a weak counterion-mediated interaction. Furthermore, POM ions with tetrahedral geometry show directional interaction compared with spherical ions, which presents structure-dependent dynamics. Chemical physics ; Ion ; Counterion ; Dissociation (chemistry) ; Molecule ; Ionic bonding ; Diffusion ; Chemistry ; Solvent ; Polyoxometalate ; Materials science ; Crystallography ; Physical chemistry ; Organic chemistry ; Physics ; Thermodynamics Polyoxometalates: Synthesis and Applications ; Radioactive element chemistry and processing ; Marine and coastal ecosystems
Authors: Pierre Mignon | A. Allouche | Neil Richard Innis | Colin Bousige
Source: Journal of the American Chemical Society (article, 2023-12-08)
Field: Materials Science — Materials Chemistry

Neural Network Approach for a Rapid Prediction of Metal-Supported Borophene Properties We developed a high-dimensional neural network potential (NNP) to describe the structural and energetic properties of borophene deposited on silver. This NNP has the accuracy of density functional theory (DFT) calculations while achieving computational speedups of several orders of magnitude, allowing the study of extensive structures that may reveal intriguing moiré patterns or surface corrugations. We describe an efficient approach to constructing the training data set using an iterative technique known as the “adaptive learning approach”. The developed NNP is able to produce, with excellent agreement, the structure, energy, and forces obtained at the DFT level. Finally, the calculated stability of various borophene polymorphs, including those not initially included in the training data set, shows better stabilization for ν ∼ 0.1 hole density, and in particular for the allotrope α (ν=1/9). The stability of borophene on the metal surface is shown to depend on its orientation, implying structural corrugation patterns that can be observed only from long-time simulations on extended systems. The NNP also demonstrates its ability to simulate vibrational densities of states and produce realistic structures with simulated STM images closely matching the experimental ones. Borophene ; Density functional theory ; Stability (learning theory) ; Chemistry ; Artificial neural network ; Structural stability ; Set (abstract data type) ; Chemical physics ; Surface (topology) ; Orientation (vector space) ; Molecular dynamics ; Matching (statistics) ; Biological system ; Statistical physics ; Computational chemistry ; Computer science ; Artificial intelligence ; Physics ; Geometry ; Machine learning Machine Learning in Materials Science ; Boron and Carbon Nanomaterials Research ; Thermal properties of materials
Authors: Ishani Bose | Foroogh Bahrami | Yan Zhao
Source: Materials Today Chemistry (article, 2023-05-18)
Field: Chemistry — Spectroscopy

Artificial esterase for cooperative catalysis of ester hydrolysis at pH 7 Esterase ; Hydrolysis ; Catalysis ; Chemistry ; Organic chemistry ; Enzyme Analytical Chemistry and Chromatography ; Mass Spectrometry Techniques and Applications ; Analytical chemistry methods development