jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yucheng Wang | Yanan Wu | Xingqun Zheng | Shun Lu
Source: Energies (review, 2023-05-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ice-Templated Method to Promote Electrochemical Energy Storage and Conversion: A Review The ice-templated method (ITM) has drawn significant attention to the improvement of the electrochemical properties of various materials. The ITM approach is relatively straightforward and can produce hierarchically porous structures that exhibit superior performance in mass transfer, and the unique morphology has been shown to significantly enhance electrochemical performance, making it a promising method for energy storage and conversion applications. In this review, we aim to present an overview of the ITM and its applications in the electrochemical energy storage and conversion field. The fundamental principles underlying the ITM will be discussed, as well as the factors that influence the morphology and properties of the resulting structures. We will then proceed to comprehensively explore the applications of ITM in the fabrication of high-performance electrodes for supercapacitors, batteries, and fuel cells. We intend to find the key advances in the use of ITM and evaluate its potential to overcome the existing challenges in the development of efficient energy storage and conversion systems. Supercapacitor ; Electrochemical energy conversion ; Electrochemical energy storage ; Energy storage ; Nanotechnology ; Electrochemistry ; Computer science ; Energy transformation ; Process engineering ; Materials science ; Electrode ; Engineering ; Chemistry Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Advanced Battery Materials and Technologies
Authors: Neubi Francisco Xavier | Anthony J. R. Payne | Glauco F. Bauerfeldt | Marco Sacchi
Source: Frontiers in Chemistry (article, 2023-06-01)
Field: Materials Science — Materials Chemistry

Theoretical insights into the methane catalytic decomposition on graphene nanoribbons edges Catalytic methane decomposition (CMD) is receiving much attention as a promising application for hydrogen production. Due to the high energy required for breaking the C-H bonds of methane, the choice of catalyst is crucial to the viability of this process. However, atomistic insights for the CMD mechanism on carbon-based materials are still limited. Here, we investigate the viability of CMD under reaction conditions on the zigzag (12-ZGNR) and armchair (AGRN) edges of graphene nanoribbons employing dispersion-corrected density functional theory (DFT). First, we investigated the desorption of H and H<sub>2</sub> at 1200 K on the passivated 12-ZGNR and 12-AGNR edges. The diffusion of hydrogen atom on the passivated edges is the rate determinant step for the most favourable H<sub>2</sub> desorption pathway, with a activation free energy of 4.17 eV and 3.45 eV on 12-ZGNR and 12-AGNR, respectively. The most favourable H<sub>2</sub> desorption occurs on the 12-AGNR edges with a free energy barrier of 1.56 eV, reflecting the availability of bare carbon active sites on the catalytic application. The direct dissociative chemisorption of CH<sub>4</sub> is the preferred pathway on the non-passivated 12-ZGNR edges, with an activation free energy of 0.56 eV. We also present the reaction steps for the complete catalytic dehydrogenation of methane on 12-ZGNR and 12-AGNR edges, proposing a mechanism in which the solid carbon formed on the edges act as new active sites. The active sites on the 12-AGNR edges show more propensity to be regenerated due lower free energy barrier of 2.71 eV for the H<sub>2</sub> desorption from the newly grown active site. Comparison is made between the results obtained here and experimental and computational data available in the literature. We provide fundamental insights for the engineering of carbon-based catalysts for the CMD, showing that the bare carbon edges of graphene nanoribbons have performance comparable to commonly used metallic and bi-metallic catalysts for methane decomposition. Catalysis ; Materials science ; Graphene ; Desorption ; Activation energy ; Hydrogen ; Dehydrogenation ; Methane ; Density functional theory ; Chemisorption ; Graphene nanoribbons ; Chemical physics ; Chemical engineering ; Nanotechnology ; Chemistry ; Physical chemistry ; Computational chemistry ; Adsorption ; Organic chemistry Graphene research and applications ; Advancements in Battery Materials ; Catalytic Processes in Materials Science
Authors: Shayantan Chaudhuri | Andrew J. Logsdail | Reinhard J. Maurer
Source: The Journal of Physical Chemistry C (article, 2023-08-07)
Field: Materials Science — Materials Chemistry

Stability of Single Gold Atoms on Defective and Doped Diamond Surfaces Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing support material for nanostructures in electrocatalytic applications. Recent experiments have shown that electrodeposition can lead to the creation of stable small nanoclusters and even single gold adatoms on the BDD surfaces. We investigate the adsorption energy and kinetic stability of single gold atoms adsorbed onto an atomistic model of BDD surfaces by using density functional theory. The surface model is constructed using hybrid quantum mechanics/molecular mechanics embedding techniques and is based on an oxygen-terminated diamond (110) surface. We use the hybrid quantum mechanics/molecular mechanics method to assess the ability of different density functional approximations to predict the adsorption structure, energy, and barrier for diffusion on pristine and defective surfaces. We find that surface defects (vacancies and surface dopants) strongly anchor adatoms on vacancy sites. We further investigated the thermal stability of gold adatoms, which reveals high barriers associated with lateral diffusion away from the vacancy site. The result provides an explanation for the high stability of experimentally imaged single gold adatoms on BDD and a starting point to investigate the early stages of nucleation during metal surface deposition. Materials science ; Diamond ; Nanoclusters ; Chemical physics ; Density functional theory ; Surface diffusion ; Vacancy defect ; Kinetic Monte Carlo ; Dopant ; Nucleation ; Nanotechnology ; Adsorption ; Doping ; Crystallography ; Computational chemistry ; Thermodynamics ; Chemistry ; Physical chemistry ; Composite material ; Optoelectronics ; Monte Carlo method Diamond and Carbon-based Materials Research ; Electrocatalysts for Energy Conversion ; Molecular Junctions and Nanostructures
Authors: Zhenzhen Wang | Huan Meng | Xuejiao J. Gao | Jia‐Jia Zheng | Xingfa Gao
Source: npj Computational Materials (article, 2023-04-11)
Field: Chemistry — Inorganic Chemistry

Remote substituent effects on catalytic activity of metal-organic frameworks: a linker orbital energy model Abstract The Hammett equation is commonly used to theoretically depict the remote electronic effects of substituents on catalytic activities of metal nodes of metal-organic frameworks (MOFs). However, the application of the theory to MOF catalysts usually encounters problems because it relies heavily on empirical parameters with unknown transferability. To develop an alternative prediction theory, the linker orbital energy model has been proposed by density functional theory calculations. The model provides a simple method to approximately depict the remote electronic substituent effects on catalytic activities of metal nodes of MOFs, and its general applicability to MOFs is supported by extensively revisiting the structure-activity relationships reported in the literatures. The model can be used to design catalytic activity of metal nodes of MOFs by engineering the electronic properties of linkers and substituents. Substituent ; Linker ; Density functional theory ; Transferability ; Catalysis ; Metal ; Metal-organic framework ; Computational chemistry ; Chemistry ; Combinatorial chemistry ; Electronic structure ; Materials science ; Computer science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Magnetism in coordination complexes
Authors: Yulizah Hanifah | Risfidian Mohadi | Mardiyanto Mardiyanto | Aldes Lesbani
Source: Science & Technology Indonesia (article, 2023-01-19)
Field: Materials Science — Materials Chemistry

Photocatalytic Degradation of Rhodamine-B by Ni/Zn LDH Intercalated Polyoxometalate Compound NiAl-LDH and ZnAl-LDH intercalated polyoxometalate K4 [SiW12O40] and K3 [PW12O40] were synthesized to form composite NiAl-[SiW12O40], NiAl-[PW12O40], ZnAl-[SiW12O40], and ZnAl-[PW12O40]. The physicochemical properties of the materials were characterized by XRD, FTIR, SEM, and UV-DRS. The material used for degraded Rhodamine B (RhB) as a cation dye. The results successfully synthesized by showed the peak diffractions angles at 11.63°, 23.13°, and 35.16° for NiAl-LDH and diffractions at 10.39°, 20.17°, 34.6° and 60.52°for ZnAl-LDH. The LDH typical structure of the composite materials NiAl-[SiW12O40] and NiAl-[PW12O40] was demonstrated by apparent diffraction at 2???? angles of 10.76°, 26.59°, 30.8°, and 63.11° for NiAl [PW12O40], 2???? angles at 8.26°, 11.34°, 29°, and 35.1° for NiAl-[SiW12O40], 7.73°, 28.6° and 35.6° for ZnAl-[PW12O40], and 8.61°, 25.27°, 34.96° and 66.34° for ZnAl-[SiW12O40]. The materials were characterized as an advanced catalyst to improve photocatalytic activity for RhB elimination under visible light sources. The intercalation of polyoxometalate [SiW12O40]4- and [PW12O40]3- into LDH could enhance the degradation cationic dye of RhB. Intercalation improved the photodegradation performance determined under UV-Vis irradiation conditions which composite NiAl-LDH was better than ZnAl-LDH composite. It was present by the %degradation RhB performances NiAl-LDH, ZnAl-LDH, NiAl-[SiW12O40], NiAl-[PW12O40], ZnAl-[SiW12O40], and ZnAl-[PW12O40] were 91.48%, 88.59%, and 88.41%, and 87.87%, respectively. The %degradation for NiAl-LDH and ZnAl-LDH was 68.94% and 65.76%. Recovery and reusability experiment of the catalyst demonstrated by degradation percentage that the LDH intercalated polyoxometalate has a great photocatalytic ability. Nial ; Rhodamine B ; Photodegradation ; Materials science ; Nuclear chemistry ; Photocatalysis ; Intercalation (chemistry) ; Polyoxometalate ; Inorganic chemistry ; Catalysis ; Chemistry ; Metallurgy ; Intermetallic ; Organic chemistry Polyoxometalates: Synthesis and Applications ; Layered Double Hydroxides Synthesis and Applications ; Chemical Synthesis and Reactions
Authors: Alberto Ricchebuono | Eleonora Vottero | Andrea Piovano | Elena Groppo | Pascal Raybaud | Céline Chizallet
Source: The Journal of Physical Chemistry C (article, 2023-09-07)
Field: Materials Science — Materials Chemistry

Assessing Low-Cost Computational Methods against Structural Properties and Size Effects of Pt nanoparticles An evaluation of the performances of several known low-cost methods for the reproduction of structural features of differently sized Pt nanoparticles (NPs) is presented. The full density functional theory PBE-dDsC functional (within the plane-wave formalism) was employed to benchmark the semiempirical tight-binding DFTB and GFNn-xTB (n = 0, 1, 2) and the reactive force-field ReaxFF. Performances were evaluated by comparing several size-dependent features (such as relative stabilities, structural descriptors, and vibrational features) computed with the different methods. Various structures (ordered and amorphous) and sizes (from Pt13 to Pt561) were considered in the datasets. ReaxFF molecular dynamics (MD) was employed to achieve the amorphization of cuboctahedral Pt147, Pt309, and Pt561 geometries, which were subsequently optimized with both the low-cost methods and the DFT reference, within a multilevel modeling approach. The structures were further annealed with GFN0-xTB MD. While DFTB performs quite well over all the selected structures, GFN2-xTB and the cheaper GFN0-xTB show a general predilection for amorphous geometries. The performances of GFN2-xTB are found to worsen with the increasing size of the system, while ReaxFF and GFN0-xTB undergo the opposite trend. We suggest that the semiempirical DFTB (and within certain limitations GFN0-xTB and ReaxFF) could be suited for fast screening through amorphous big-sized Pt NPs. Nanoparticle ; Materials science ; Nanotechnology ; Computer science Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; nanoparticles nucleation surface interactions
Authors: Peter Walke | Reelika Kaupmees | M. Grossberg | J. Krustok
Source: ACS Omega (article, 2023-10-03)
Field: Materials Science — Materials Chemistry

Unusual Defect-Related Room-Temperature Emission from WS<sub>2</sub> Monolayers Synthesized through a Potassium-Based Precursor Alkali-metal-based synthesis of transition metal dichalcogenide (TMD) monolayers is an established strategy for both ultralarge lateral growth and promoting the metastable 1T phase. However, whether this can also lead to modified optical properties is underexplored, with reported photoluminescence (PL) spectra from semiconducting systems showing little difference from more traditional syntheses. Here, we show that the growth of WS<sub>2</sub> monolayers from a potassium-salt precursor can lead to a pronounced low-energy emission in the PL spectrum. This is seen 200-300 meV below the A exciton and can dominate the signal at room temperature. The emission is spatially heterogeneous, and its presence is attributed to defects in the layer due to sublinear intensity power dependence, a noticeable aging effect, and insensitivity to washing in water and acetone. Interestingly, statistical analysis links the band to an increase in the width of the A<sub>1g</sub> Raman band. The emission can be controlled by altering when hydrogen is introduced into the growth process. This work demonstrates intrinsic and intense defect-related emission at room temperature and establishes further opportunities for tuning TMD properties through alkali-metal precursors. Photoluminescence ; Monolayer ; Alkali metal ; Materials science ; Exciton ; Raman spectroscopy ; Metastability ; Chemical physics ; Potassium ; Optoelectronics ; Analytical Chemistry (journal) ; Chemistry ; Nanotechnology ; Condensed matter physics ; Optics 2D Materials and Applications ; Perovskite Materials and Applications ; MXene and MAX Phase Materials
Authors: Tabitha Jones
Source: Materials Science and Technology (review, 2023-04-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Fabrication of nanostructured electrodes for electrochemical surface-enhanced Raman spectroscopy (E-SERS): A review Electrochemical surface-enhanced Raman spectroscopy (E-SERS) is a powerful technique for the detection of trace levels of analytes in solution. It has wide ranging applications with a particular focus on biomarker detection. To perform E-SERS, nanostructured plasmonic metal electrodes are needed. Currently, a variety of fabrication methods are employed. This review defines the requirements for E-SERS electrodes and then describes and evaluates the current fabrication methods. The limitations of these techniques are discussed with the balance between ease of manufacture and magnitude of enhancement being identified as the key issue. Finally, suggestions for future areas of research are presented. Materials science ; Fabrication ; Nanotechnology ; Surface-enhanced Raman spectroscopy ; Raman spectroscopy ; Electrode ; Plasmon ; Analyte ; Optoelectronics ; Raman scattering ; Optics ; Chemistry Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Electrochemical Analysis and Applications
Authors: Qing Zhang | Fang Chen | Yanlan Wang | Xiang Liu
Source: iScience (article, 2023-12-22)
Field: Materials Science — Materials Chemistry

Selective and efficient H2 evolution upon NH3BH3 hydrolysis at subzero temperatures In the winter months, the temperature in most of the Earth stays below 0°C; the average temperature in winter at the South Pole is about -60°C. Therefore, it is urgent to develop efficient catalytic systems for selective and efficient H<sub>2</sub> evolution upon NH<sub>3</sub>BH<sub>3</sub> hydrolysis at subzero temperatures. For solving the freezing issue of water at below 0°C, herein, we have employed a facile and surfactant-free approach to synthesize M-Pt/C nanocomposites (M = Pd, Rh, Ru, Ni, Cu, or Fe), by the alloying of commercial Pt/C with Pd, Rh, Ru, Cu, Ni, or Fe for selective and efficient H<sub>2</sub> evolution upon NH<sub>3</sub>BH<sub>3</sub> hydrolysis in saline solution at below 0°C, even at -15°C. In addition, NH<sub>3</sub>BH<sub>3</sub> hydrolysis over Pd-Pt/C in the saturated NaCl solution is utilized not only for safe hydrogen production but also for its <i>in situ</i> hydrogenation reduction in organic chemistry, which could avoid using dangerous hydrogen cylinders. Hydrolysis ; Catalysis ; Chemistry ; Environmental chemistry ; Environmental science ; Chemical engineering ; Astrobiology ; Nanotechnology ; Materials science ; Organic chemistry ; Biology ; Engineering Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Hybrid Renewable Energy Systems
Authors: Gabriele Losi | Omar Chehaimi | Maria Clelia Righi
Source: Journal of Chemical Theory and Computation (article, 2023-07-04)
Field: Materials Science — Materials Chemistry

TribChem: A Software for the First-Principles, High-Throughput Study of Solid Interfaces and Their Tribological Properties High-throughput first-principles calculations, based on solving the quantum mechanical many-body problem for hundreds of materials in parallel, have been successfully applied to advance many materials-based technologies, from batteries to hydrogen storage. However, this approach has not yet been adopted to systematically study solid-solid interfaces and their tribological properties. To this aim, we developed TribChem, an advanced software program based on the FireWorks platform, which is here presented and released. TribChem is constructed in a modular way, allowing for the separate calculation of bulk, surface, and interface properties. At present, the calculated interfacial properties include adhesion, shear strength, and charge redistribution. Further properties can be easily added due to the general structure of the main workflow. TribChem contains a high-level interface class to store/retrieve results from its own database and connect to public databases. Workflow ; Tribology ; Computer science ; Modular design ; Interface (matter) ; Software ; Throughput ; Materials science ; Computational science ; Nanotechnology ; Database ; Composite material ; Operating system Machine Learning in Materials Science ; Ion-surface interactions and analysis ; Force Microscopy Techniques and Applications
Authors: Dawid Zielinski | Andrea Szpecht | Ákos Pomázi | Zsófia Kovács | Beáta Szolnoki | Balázs Pinke | Andrea Toldy | Marcin Śmiglak
Source: Applied Sciences (article, 2023-09-25)
Field: Materials Science — Polymers and Plastics

Multifunctional Modifying Systems Based on Ionic Liquids for Epoxy Resin Systems and Composites The continuous development of the industry of composite materials and epoxy resins requires the development of components that modify these systems. It is extremely beneficial to modify functionality by using one or two substances instead of modifying only one system parameter. Typically, this end-use will determine the key parameters of the resin system that should be modified and the modification systems designed as such. In this study, we introduce novel systems utilizing ionic liquids, strategically designed to concurrently alter multiple system parameters, including: (i) flexibility, (ii) crosslinking density, and (iii) fire resistance. The following techniques were used in the research: (i) Differential Scanning Calorimetry (DSC), (ii) Thermogravimetric Analysis (TGA), (iii) Dynamic Mechanical Analysis (DMA) and (iv) fire performance tests (UL-94, Limiting Oxygen Index and Mass loss type cone calorimetry (MLC)) to show as much dependence of material parameters on the type of modifying additive as possible. Both the cured resin and the curing process as well as a single-layer composite reinforced with carbon fiber were tested. The results show that properly designed ionic liquids are able to perform many functions in the composite material and simultaneously affect several parameters, both by lowering and increasing them. In addition, they can exhibit activity in the field of flame-retardant composites. Differential scanning calorimetry ; Thermogravimetric analysis ; Materials science ; Epoxy ; Composite material ; Ionic liquid ; Composite number ; Limiting oxygen index ; Curing (chemistry) ; Fire retardant ; Calorimetry ; Ionic bonding ; Chemical engineering ; Organic chemistry ; Chemistry ; Pyrolysis Flame retardant materials and properties ; Polymer composites and self-healing ; Epoxy Resin Curing Processes
Authors: Tianliang Zhang | Jun Li
Source: Molecules (article, 2023-12-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mild and Efficient One-Step Synthesis of Nitrogen-Doped Multistage Porous Carbon for High-Performance Supercapacitors Biomass-derived carbon materials have broad application prospects in energy storage, but still face problems such as complex synthesis paths and the massive use of corrosive activators. In this study, we proposed a mild and efficient pathway to prepare nitrogen-doped porous carbon material (N-YAC) using one-step pyrolysis with solid K<sub>2</sub>CO<sub>3</sub>, tobacco straw, and melamine. The optimized material (N-YAC<sub>0.5</sub>) was not only enriched with nitrogen, but also exhibited a high specific surface area (2367 m<sup>2</sup>/g) and a reasonable pore size distribution (46.49% mesopores). When utilized in electrodes, N-YAC<sub>0.5</sub> exhibited an excellent capacitance performance (338 F/g at 1 A/g) in the three-electrode system, and benefitted from a high mesopore distribution that maintained a capacitance of 85.2% (288 F/g) at high current densities (20 A/g). Furthermore, the composed symmetric capacitor achieved an energy density of 14.78 Wh/kg at a power density of 400 W/kg. In summary, our work provides a novel and eco-friendly approach for converting biomass into high-performance energy-storage materials. Supercapacitor ; Capacitance ; Materials science ; Carbon fibers ; Biomass (ecology) ; Pyrolysis ; Energy storage ; Nitrogen ; Chemical engineering ; Mesoporous material ; Specific surface area ; Power density ; Electrode ; Porosity ; Doping ; Nanotechnology ; Composite material ; Chemistry ; Optoelectronics ; Organic chemistry ; Power (physics) Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Electrocatalysts for Energy Conversion