jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lingyue Liu | Ka‐Fu Yung | Hongbin Yang | Bin Liu
Source: Chemical Science (review, 2024-01-01)
Field: Materials Science — Materials Chemistry

Emerging single-atom catalysts in the detection and purification of contaminated gases Single atom catalysts (SACs) show exceptional molecular adsorption and electron transfer capabilities owing to their remarkable atomic efficiency and tunable electronic structure, thereby providing promising solutions for diverse important processes including photocatalysis, electrocatalysis, thermal catalysis, <i>etc.</i> Consequently, SACs hold great potential in the detection and degradation of pollutants present in contaminated gases. Over the past few years, SACs have made remarkable achievements in the field of contaminated gas detection and purification. In this review, we first provide a concise introduction to the significance and urgency of gas detection and pollutant purification, followed by a comprehensive overview of the structural feature identification methods for SACs. Subsequently, we systematically summarize the three key properties of SACs for detecting contaminated gases and discuss the research progress made in utilizing SACs to purify polluted gases. Finally, we analyze the enhancement mechanism and advantages of SACs in polluted gas detection and purification, and propose strategies to address challenges and expedite the development of SACs in polluted gas detection and purification. Contamination ; Catalysis ; Atom (system on chip) ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Materials science ; Computer science ; Organic chemistry ; Biology ; Embedded system Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors ; Catalysis and Oxidation Reactions
Authors: Samaneh Mahmoudi Qashqay | Mohammad-Reza Zamani-Meymian | Ali Maleki
Source: Scientific Reports (article, 2024-11-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A simple method of fabrication hybrid electrodes for supercapacitors The increasing need for electrode materials exhibiting improved performance to meet the requirements of supercapacitors is on the rise. Hybrid electrodes, which combine reduced graphene oxide (rGO) with transition metal-based oxides, have emerged as promising materials due to their impressive specific capacitance and cost-effectiveness, attributed to their synergistic properties. In the present study, a binder-free CoOrGO composite electrode was synthesized using a facile, fast, and simple one-step co-precipitation method. This was done to improve both capacity and stability for supercapacitor applications. The composite materials underwent comprehensive characterization utilizing various surface analytical techniques, including X-ray diffraction (XRD), energy-dispersive X-ray spectroscopy (EDS), field-emission scanning electron microscopy (FE-SEM), fourier-transform infrared spectroscopy (FTIR), and Brunauer-Emmett-Teller (BET) analysis. Electrochemical measurements of the CoOrGO composite revealed at current density of 2 A cm<sup>- 2</sup> a specific capacitance of 132.3 mF cm<sup>- 2</sup>, with an impressive 95.91% retention of capacitance after 7000 cycles. The results from electrochemical impedance spectroscopy (EIS) highlighted a meager low relaxation time constant of 0.53 s for the composite films. The reason behind this can be linked to the synergistic interactions, and minimal charge transfer resistance exhibited by the porous electrode without binders. Based on the obtained results, this work introduces a flexible methodology for crafting advanced energy storage systems. This demonstrates the potential for designing high-efficiency supercapacitors that are suitable for a broad range of large-scale applications. Supercapacitor ; Materials science ; Capacitance ; Dielectric spectroscopy ; Graphene ; Composite number ; Fourier transform infrared spectroscopy ; Electrode ; Chemical engineering ; Nanotechnology ; Scanning electron microscope ; Electrochemistry ; Composite material ; Chemistry Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Electrochemical sensors and biosensors
Authors: K. Anbarasu | Kuppusamy Sathishkumar | Okram Ricky Devi | Smita Agrawal | Abhijit Debnath | Mariadhas Valan Arasu | Thanigaivel Sundaram | Kumaran Subramanian | Rohini Karunakaran
Source: Nanotechnology Reviews (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Metal oxides on the frontlines: Antimicrobial activity in plant-derived biometallic nanoparticles Graphical abstract Antimicrobial ; Nanoparticle ; Metal ; Chemistry ; Materials science ; Nanotechnology ; Metallurgy ; Organic chemistry Nanoparticles: synthesis and applications ; Advanced Nanomaterials in Catalysis
Authors: Angela F. Harper | Kamil Iwanowski | William C. Witt | M. C. Payne | Michele Simoncelli
Source: Physical Review Materials (article, 2024-04-02)
Field: Materials Science — Ceramics and Composites

Vibrational and thermal properties of amorphous alumina from first principles Amorphous alumina is employed ubiquitously as a high-dielectric-constant material in electronics, and its thermal-transport properties are of key relevance for heat management in electronic chips and devices. Experiments show that the thermal conductivity of alumina depends significantly on the synthesis process, indicating the need for a theoretical study to elucidate the atomistic origin of these variations. Here we employ first-principles simulations to characterize the atomistic structure, vibrational properties, and thermal conductivity of alumina at densities ranging from 2.28 to <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mn>3.49</a:mn><a:mo> </a:mo><a:mi mathvariant="normal">g</a:mi><a:mo>/</a:mo><a:msup><a:mrow><a:mi>cm</a:mi></a:mrow><a:mn>3</a:mn></a:msup></a:math>. Moreover, using a machine-learned interatomic potential trained on first-principles data, we investigate how system size affects predictions of the thermal conductivity, showing that simulations containing 120 atoms can already reproduce the bulk limit of the conductivity. Finally, relying on the recently developed Wigner formulation of thermal transport, we shed light on the interplay between atomistic topological disorder and anharmonicity in the context of heat conduction, showing that the former dominates over the latter in determining the conductivity of alumina. Published by the American Physical Society 2024 Materials science ; Amorphous solid ; Thermal ; Chemical engineering ; Engineering physics ; Thermodynamics ; Crystallography Advanced ceramic materials synthesis ; Ferroelectric and Piezoelectric Materials ; Thermal properties of materials
Authors: Shuangyu Wu | Jian Peng | Stephanie Ling Jie Lee | Xiaoqing Niu | Yue Jiang | Sijie Lin
Source: Eco-Environment & Health (review, 2024-06-29)
Field: Materials Science — Materials Chemistry

Let the two sides of the same coin meet—Environmental health and safety-oriented development of functional nanomaterials for environmental remediations Nanotechnology and engineered nanomaterials have been at the forefront of technological breakthroughs of the 21st century. With the challenges of increasingly complex and emergent environmental pollution, nanotechnology offers exciting complementary approaches to achieve high efficiencies with low or green energy input. However, unknown and unintended hazardous effects and health risks associated with nanotechnology hinder its full-scale implementation. Therefore, the development of safer nanomaterials lies in the critical balance between the applications and implications of nanomaterials. To facilitate constructive dialogue between the two sides (<i>i.e.,</i> applications and implications) of the same coin, this review sets forth to summarize the current progress of the environmental applications of nanomaterials and establish the structure-property-functionality relationship. A systematic analysis of the structure-property-toxicity relationship is also provided to advocate the Safe and Sustainable-by-Design strategy for nanomaterials. Lastly, the review also discusses the future of artificial intelligence-assisted environmental health and safety-oriented development of nanomaterials. Environmental safety ; Nanomaterials ; Nanotechnology ; Human health ; Environmental health ; Materials science ; Medicine Nanoparticles: synthesis and applications ; Environmental remediation with nanomaterials ; Graphene and Nanomaterials Applications
Authors: Qimin Yan | Swastik Kar | Sugata Chowdhury | Arun Bansil
Source: Advanced Materials (article, 2024-01-09)
Field: Materials Science — Materials Chemistry

The Case for a Defect Genome Initiative The Materials Genome Initiative (MGI) has streamlined the materials discovery effort by leveraging generic traits of materials, with focus largely on perfect solids. Defects such as impurities and perturbations, however, drive many attractive functional properties of materials. The rich tapestry of charge, spin, and bonding states hosted by defects are not accessible to elements and perfect crystals, and defects can thus be viewed as another class of "elements" that lie beyond the periodic table. Accordingly, a Defect Genome Initiative (DGI) to accelerate functional defect discovery for energy, quantum information, and other applications is proposed. First, major advances made under the MGI are highlighted, followed by a delineation of pathways for accelerating the discovery and design of functional defects under the DGI. Near-term goals for the DGI are suggested. The construction of open defect platforms and design of data-driven functional defects, along with approaches for fabrication and characterization of defects, are discussed. The associated challenges and opportunities are considered and recent advances towards controlled introduction of functional defects at the atomic scale are reviewed. It is hoped this perspective will spur a community-wide interest in undertaking a DGI effort in recognition of the importance of defects in enabling unique functionalities in materials. Characterization (materials science) ; Nanotechnology ; Materials science ; Computer science Machine Learning in Materials Science ; Electronic and Structural Properties of Oxides ; Electron and X-Ray Spectroscopy Techniques
Authors: Wenyao Chen | Yao Shi | Changwei Liu | Zhouhong Ren | Zikun Huang | Zhou Chen | Xiangxue Zhang | Shanshan Liang | Lei Xie | Cheng Lian | Gang Qian | Jing Zhang | Xi Liu | De Chen | Xinggui Zhou | Weikang Yuan | Xuezhi Duan
Source: Nature Communications (article, 2024-10-18)
Field: Materials Science — Materials Chemistry

Restructuring the interfacial active sites to generalize the volcano curves for platinum-cobalt synergistic catalysis Computationally derived volcano curve has become the gold standard in catalysis, whose practical application usually relies on empirical interpretations of composition or size effects by the identical active site assumption. Here, we present a proof-of-concept study on disclosing both the support- and adsorbate-induced restructuring of Pt-Co bimetallic catalysts, and the related interplays among different interfacial sites to propose the synergy-dependent volcano curves. Multiple characterizations, isotopic kinetic investigations, and multiscale simulations unravel that the progressive incorporation of Co into Pt catalysts, driven by strong Pt-C bonding (metal-support interfaces) and Co-O bonding (metal-adsorbate interfaces), initiates the formation of Pt-rich alloys accompanied by isolated Co species, then Co segregation to epitaxial CoO<sub>x</sub> overlayers and adjacent Co<sub>3</sub>O<sub>4</sub> clusters, and ultimately structural collapse into amorphous alloys. Accordingly, three distinct synergies, involving lattice oxygen redox from Pt-Co alloy/Co<sub>3</sub>O<sub>4</sub> clusters, dual-active sites engineering via Pt-rich alloy/CoO<sub>x</sub> overlayer, and electron coupling within exposed alloy, are identified and quantified for CO oxidation (gas-phase), ammonia borane hydrolysis (liquid-phase), and hydrogen evolution reaction (electrocatalysis), respectively. The resultant synergy-dependent volcano curves represent an advancement over traditional composition-/size-dependent ones, serving as a bridge between theoretical models and experimental observations in bimetallic catalysis. Cobalt ; Catalysis ; Platinum ; Restructuring ; Volcano ; Chemistry ; Chemical engineering ; Materials science ; Nanotechnology ; Geology ; Inorganic chemistry ; Business ; Geochemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Hao Mei | Yuxuan Zhang | Panpan Zhang | Antonio Gaetano Ricciardulli | Paolo Samorı́ | Sheng Yang
Source: Advanced Science (review, 2024-10-23)
Field: Materials Science — Materials Chemistry

Entropy Engineering of 2D Materials Entropy, a measure of disorder or uncertainty in the thermodynamics system, has been widely used to confer desirable functions to alloys and ceramics. The incorporation of three or more principal elements into a single sublattice increases the entropy to medium and high levels, imparting these materials a mélange of advanced mechanical and catalytic properties. In particular, when scaling down the dimensionality of crystals from bulk to the 2D space, the interplay between entropy stabilization and quantum confinement offers enticing opportunities for exploring new fundamental science and applications, since the structural ordering, phase stability, and local electronic states of these distorted 2D materials get significantly reshaped. During the last few years, the large family of high-entropy 2D materials is rapidly expanding to host MXenes, hydrotalcites, chalcogenides, metal-organic frameworks (MOFs), and many other uncharted members. Here, the recent advances in this dynamic field are reviewed, elucidating the influence of entropy on the fundamental properties and underlying elementary mechanisms of 2D materials. In particular, their structure-property relationships resulting from theoretical predictions and experimental findings are discussed. Furthermore, an outlook on the key challenges and opportunities of such an emerging field of 2D materials is also provided. Statistical physics ; Curse of dimensionality ; Scaling ; Entropy (arrow of time) ; Nanotechnology ; Materials science ; Physics ; Thermodynamics ; Computer science ; Mathematics ; Artificial intelligence MXene and MAX Phase Materials ; 2D Materials and Applications ; Advanced Thermoelectric Materials and Devices
Authors: Andrea Grillo | Yolanda Rusconi | Massimo Christian D’Alterio | Claudio De Rosa | Giovanni Talarico | Albert Poater
Source: International Journal of Molecular Sciences (article, 2024-01-29)
Field: Materials Science — Biomaterials

Ring Opening Polymerization of Six- and Eight-Membered Racemic Cyclic Esters for Biodegradable Materials The low percentage of recyclability of the polymeric materials obtained by olefin transition metal (TM) polymerization catalysis has increased the interest in their substitution with more eco-friendly materials with reliable physical and mechanical properties. Among the variety of known biodegradable polymers, linear aliphatic polyesters produced by ring-opening polymerization (ROP) of cyclic esters occupy a prominent position. The polymer properties are highly dependent on the macromolecule microstructure, and the control of stereoselectivity is necessary for providing materials with precise and finely tuned properties. In this review, we aim to outline the main synthetic routes, the physical properties and also the applications of three commercially available biodegradable materials: Polylactic acid (PLA), Poly(Lactic-<i>co</i>-Glycolic Acid) (PLGA), and Poly(3-hydroxybutyrate) (P3HB), all of three easily accessible via ROP. In this framework, understanding the origin of enantioselectivity and the factors that determine it is then crucial for the development of materials with suitable thermal and mechanical properties. Polylactic acid ; Polyester ; Polymerization ; Biodegradable polymer ; Polymer ; Materials science ; Ring-opening polymerization ; Macromolecule ; Glycolic acid ; PLGA ; Polymer chemistry ; Organic chemistry ; Chemical engineering ; Chemistry ; Lactic acid ; Nanotechnology ; Composite material ; Nanoparticle biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Advanced Polymer Synthesis and Characterization
Authors: Kaifu Yu | Li Zhou | Linzhen Wu | Changxue Dong | Huanhuan Dong | Jie Lian | Xiaoyong Yang | Rajeev Ahuja | Tao Chen | Wenkun Zhu
Source: Science Bulletin (article, 2024-09-27)
Field: Chemistry — Inorganic Chemistry

Photo-assisted uranium extraction based on heterogeneous catalysts Uranium ; Extraction (chemistry) ; Catalysis ; Environmental science ; Environmental chemistry ; Chemistry ; Materials science ; Chromatography ; Metallurgy ; Organic chemistry Radioactive element chemistry and processing ; Catalysis and Oxidation Reactions ; Catalytic Processes in Materials Science
Authors: Sigmund Jensen | Mathias H. R. Mammen | Martin Hedevang | Zheshen Li | L. Lammich | Jeppe V. Lauritsen
Source: Nature Communications (article, 2024-05-08)
Field: Materials Science — Materials Chemistry

Visualizing the gas-sensitive structure of the CuZn surface in methanol synthesis catalysis Methanol formation over Cu/ZnO catalysts is linked with a catalytically active phase created by contact between Cu nanoparticles and Zn species whose chemical and structural state depends on reaction conditions. Herein, we use variable-temperature scanning tunneling microscopy at elevated pressure conditions combined with X-ray photoelectron spectroscopy measurements to investigate the surface structures and chemical states that evolve when a CuZn/Cu(111) surface alloy is exposed to reaction gas mixtures. In CO<sub>2</sub> hydrogenation conditions, Zn stays embedded in the CuZn surface, but once CO gas is added to the mixture, the Zn segregates onto the Cu surface. The Zn segregation is CO-induced, and establishes a new dynamic state of the catalyst surface where Zn is continually exchanged at the Cu surface. Candidates for the migrating few-atom Zn clusters are further identified in time-resolved imaging series. The findings point to a significant role of CO affecting the distribution of Zn in the multiphasic ZnO/CuZn/Cu catalysts. Methanol ; Catalysis ; Nanotechnology ; Surface (topology) ; Materials science ; Chemistry ; Chemical engineering ; Biochemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Lucia Nemček | Ingrid Hagarová | Peter Matúš
Source: Applied Sciences (article, 2024-09-21)
Field: Materials Science — Materials Chemistry

Layered Double Hydroxides as Next-Generation Adsorbents for the Removal of Selenium from Water This research paper provides a comprehensive overview of the use of layered double hydroxides (LDH) in the removal of selenium species from contaminated water sources. Key studies on sorption mechanisms and the impact of competing ions on selenium removal are presented, and the effectiveness of LDH is compared across different structures and compositions. Scholarly sources extensively document the application of conventional LDH for effective selenium removal, with notable advancements achieved through innovative synthesis approaches. Comparative studies between LDH synthesized through various methods reveal the potential of tailored LDH for enhanced selenium adsorption. The paper further explores the influence of competing anions on LDH efficacy, emphasizing the impact of sulfate on selenium removal. Additionally, investigations into calcined LDH and commercially available variants underscore the potential for industrial applications. Beyond conventional LDH, the paper delves into iron-based LDH, LDH with intercalated thiomolybdate anions, and layered rare earth hydroxides, exploring their effectiveness in separating different selenium species. The role of pH in the removal of selenium species and the impact of three-metal cation LDH are also discussed. The study extends to nanocomposites, combining LDH with zero-valent iron, carbon-based materials, and organic compounds, illustrating their potential for selenium species immobilization. The presented findings offer valuable insights for researchers and practitioners in environmental science, addressing the growing demand for efficient selenium remediation strategies. Selenium ; Layered double hydroxides ; Chemistry ; Adsorption ; Chemical engineering ; Engineering ; Organic chemistry Layered Double Hydroxides Synthesis and Applications ; Advanced Photocatalysis Techniques ; Arsenic contamination and mitigation
Authors: Samuel P. Gleason | Deyu Lu | Jim Ciston
Source: npj Computational Materials (article, 2024-09-17)
Field: Materials Science — Materials Chemistry

Prediction of the Cu oxidation state from EELS and XAS spectra using supervised machine learning Abstract Electron energy loss spectroscopy (EELS) and X-ray absorption spectroscopy (XAS) provide detailed information about bonding, distributions and locations of atoms, and their coordination numbers and oxidation states. However, analysis of XAS/EELS data often relies on matching an unknown experimental sample to a series of simulated or experimental standard samples. This limits analysis throughput and the ability to extract quantitative information from a sample. In this work, we have trained a random forest model capable of predicting the oxidation state of copper based on its L-edge spectrum. Our model attains an R 2 score of 0.85 and a root mean square error of 0.24 on simulated data. It has also successfully predicted experimental L-edge EELS spectra taken in this work and XAS spectra extracted from the literature. We further demonstrate the utility of this model by predicting simulated and experimental spectra of mixed valence samples generated by this work. This model can be integrated into a real-time EELS/XAS analysis pipeline on mixtures of copper-containing materials of unknown composition and oxidation state. By expanding the training data, this methodology can be extended to data-driven spectral analysis of a broad range of materials. X-ray absorption spectroscopy ; Spectral line ; Valence (chemistry) ; Absorption spectroscopy ; Spectroscopy ; Chemistry ; Analytical Chemistry (journal) ; Materials science ; Optics ; Physics Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Electrochemical Analysis and Applications
Authors: Petr Grigorev | Lucas Frérot | Fraser Birks | Adrien Gola | Jacek Gołębiowski | Jan Grießer | Johannes L. Hörmann | Andreas Klemenz | Gianpietro Moras | Wolfram G. Nöhring | Jonas A. Oldenstaedt | Punit Patel | Thomas Reichenbach | Thomas Rocke | Lakshmi Shenoy | Michael Walter | Simon Wengert | Lei Zhang | James R. Kermode | Lars Pastewka
Source: The Journal of Open Source Software (article, 2024-01-28)
Field: Materials Science — Materials Chemistry

matscipy: materials science at the atomic scale withPython Behaviour of materials is governed by physical phenomena that occur at an extreme range of length and time scales. Computational modelling requires multiscale approaches. Simulation techniques operating on the atomic scale serve as a foundation for such approaches, providing necessary parameters for upper-scale models. The physical models employed for atomic simulations can vary from electronic structure calculations to empirical force fields. However, construction, manipulation and analysis of atomic systems are independent of the given physical model but dependent on the specific application. matscipy implements such tools for applications in materials science, including fracture, plasticity, tribology and electrochemistry. Python (programming language) ; Atomic units ; Computer science ; Computational science ; Programming language ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Advanced Materials Characterization Techniques ; Force Microscopy Techniques and Applications