jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ziyang Liu | Haifeng Wang | Yan Gao | Jijun Zhao
Source: Molecules (article, 2023-06-01)
Field: Materials Science — Materials Chemistry

Mechanisms in the Catalytic Reduction of N2O by CO over the M13@Cu42 Clusters of Aromatic-like Inorganic and Metal Compounds Metal aromatic substances play a unique and important role in both experimental and theoretical aspects, and they have made tremendous progress in the past few decades. The new aromaticity system has posed a significant challenge and expansion to the concept of aromaticity. From this perspective, based on spin-polarized density functional theory (DFT) calculations, we systematically investigated the doping effects on the reduction reactions of N<sub>2</sub>O catalyzed by CO for M<sub>13</sub>@Cu<sub>42</sub> (M = Cu, Co, Ni, Zn, Ru, Rh, Pd, Pt) core-shell clusters from aromatic-like inorganic and metal compounds. It was found that compared with the pure Cu<sub>55</sub> cluster, the strong M-Cu bonds provide more structural stability for M<sub>13</sub>@Cu<sub>42</sub> clusters. Electrons that transferred from the M<sub>13</sub>@Cu<sub>42</sub> to N<sub>2</sub>O promoted the activation and dissociation of the N-O bond. Two possible reaction modes of co-adsorption (L-H) and stepwise adsorption (E-R) mechanisms over M<sub>13</sub>@Cu<sub>42</sub> clusters were thoroughly discovered. The results showed that the exothermic phenomenon was accompanied with the decomposition process of N<sub>2</sub>O via L-H mechanisms for all of the considered M<sub>13</sub>@Cu<sub>42</sub> clusters and via E-R mechanisms for most of the M<sub>13</sub>@Cu<sub>42</sub> clusters. Furthermore, the rate-limiting step of the whole reactions for the M<sub>13</sub>@Cu<sub>42</sub> clusters were examined as the CO oxidation process. Our numerical calculations suggested that the Ni<sub>13</sub>@Cu<sub>42</sub> cluster and Co<sub>13</sub>@Cu<sub>42</sub> clusters exhibited superior potential in the reduction reactions of N<sub>2</sub>O by CO; especially, Ni<sub>13</sub>@Cu<sub>42</sub> clusters are highly active, with very low free energy barriers of 9.68 kcal/mol under the L-H mechanism. This work demonstrates that the transition metal core encapsulated M<sub>13</sub>@Cu<sub>42</sub> clusters can present superior catalytic activities towards N<sub>2</sub>O reduction by CO. Aromaticity ; Catalysis ; Chemistry ; Density functional theory ; Cluster (spacecraft) ; Adsorption ; Exothermic reaction ; Computational chemistry ; Metal ; Dissociation (chemistry) ; Transition metal ; Chemical physics ; Molecule ; Physical chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Nanocluster Synthesis and Applications
Authors: James Nohl | Nicholas T. H. Farr | Yige Sun | Gareth M. Hughes | Nicola Stehling | Jingqiong Zhang | Fodio S Longman | Gemma Ives | Zuzana Pokorná | Filip Mika | Vikas Kumar | Lyudmila Mihaylova | Chris Holland | Serena A. Cussen | Cornelia Rodenburg
Source: Materials Today Advances (article, 2023-08-01)
Field: Materials Science — Surfaces, Coatings and Films

Insights into surface chemistry down to nanoscale: An accessible colour hyperspectral imaging approach for scanning electron microscopy Chemical imaging (CI) is the spatial identification of molecular chemical composition and is critical to characterising the (in-) homogeneity of functional material surfaces. Nanoscale CI on bulk functional material surfaces is a longstanding challenge in materials science and is addressed here. We demonstrate the feasibility of surface sensitive CI in the scanning electron microscope (SEM) using colour enriched secondary electron hyperspectral imaging (CSEHI). CSEHI is a new concept in the SEM, where secondary electron emissions in up to three energy ranges are assigned to RGB (red, green, blue) image colour channels. The energy ranges are applied to a hyperspectral image volume which is collected in as little as 50 s. The energy ranges can be defined manually or automatically. Manual application requires additional information from the user as first explained and demonstrated for a lithium metal anode (LMA) material, followed by manual CSEHI for a range of materials from art history to zoology. We introduce automated CSEHI, eliminating the need for additional user information, by finding energy ranges using a non-negative matrix factorization (NNMF) based method. Automated CSEHI is evaluated threefold: (1) benchmarking to manual CSEHI on LMA; (2) tracking controlled changes to LMA surfaces; (3) comparing automated CSEHI and manual CI results published in the past to reveal nanostructures in peacock feather and spider silk. Based on the evaluation, CSEHI is well placed to differentiate/track several lithium compounds formed through a solution reaction mechanism on a LMA surface (eg. lithium carbonate, lithium hydroxide and lithium nitride). CSEHI was used to provide insights into the surface chemical distribution on the surface of samples from art history (mineral phases) to zoology (di-sulphide bridge localisation) that are hidden from existing surface analysis techniques. Hence, the CSEHI approach has the potential to impact the way materials are analysed for scientific and industrial purposes. Hyperspectral imaging ; Chemical imaging ; Scanning electron microscope ; Materials science ; Nanoscopic scale ; Nanotechnology ; Computer science ; Artificial intelligence ; Composite material Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science ; Quantum Dots Synthesis And Properties
Authors: Jose R. Montero Bastidas | Scott J. L’Heureux | Wenbin Liu | Ken Lee | Abdellatif El Marrouni
Source: ACS Medicinal Chemistry Letters (article, 2023-05-01)
Field: Chemistry — Organic Chemistry

High-Throughput Photo- and Electrochemical sp<sup>2</sup>–sp<sup>3</sup> Cross-Electrophile Coupling to Access Novel Tedizolid Analogs The development of practical synthetic protocols integrating novel technologies may enable rapid and broad exploration of chemical space in medicinal chemistry campaigns. Cross-electrophile coupling (XEC) allows the diversification of an aromatic core with alkyl halides to increase the sp<sup>3</sup> character. Herein, we apply two alternative approaches via either photo- or electro-catalyzed XEC and showcase their complementarity to access novel tedizolid analogs. The parallel photochemical and electrochemical reactors with high light intensity and constant voltage respectively were chosen to yield good conversions, which allowed access to a wide range of derivatives in a much shorter time frame. Electrophile ; Electrochemistry ; Halide ; Combinatorial chemistry ; Alkyl ; Yield (engineering) ; Chemistry ; Materials science ; Catalysis ; Organic chemistry ; Physical chemistry ; Electrode Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques ; Catalytic C–H Functionalization Methods
Authors: Paul Lafourcade | Jean‐Bernard Maillet | Christophe Denoual | Eléonore Duval | Arnaud Allera | Alexandra M. Goryaeva | Mihai‐Cosmin Marinica
Source: Computational Materials Science (article, 2023-09-30)
Field: Materials Science — Materials Chemistry

Robust crystal structure identification at extreme conditions using a density-independent spectral descriptor and supervised learning Leverage (statistics) ; Computer science ; Artificial intelligence ; Initialization ; Algorithm ; Curse of dimensionality ; Machine learning ; Pattern recognition (psychology) ; Data mining Machine Learning in Materials Science ; Nuclear Materials and Properties ; X-ray Diffraction in Crystallography
Authors: Shiqi Huang | E. Griffin | Junhao Cai | B. Xin | Jessica Y. Tong | Yang Ming Fu | Vasyl G. Kravets | F. M. Peeters | M. Lozada-Hidalgo
Source: Nature Communications (article, 2023-10-31)
Field: Materials Science — Materials Chemistry

Gate-controlled suppression of light-driven proton transport through graphene electrodes Recent experiments demonstrated that proton transport through graphene electrodes can be accelerated by over an order of magnitude with low intensity illumination. Here we show that this photo-effect can be suppressed for a tuneable fraction of the infra-red spectrum by applying a voltage bias. Using photocurrent measurements and Raman spectroscopy, we show that such fraction can be selected by tuning the Fermi energy of electrons in graphene with a bias, a phenomenon controlled by Pauli blocking of photo-excited electrons. These findings demonstrate a dependence between graphene's electronic and proton transport properties and provide fundamental insights into molecularly thin electrode-electrolyte interfaces and their interaction with light. Graphene ; Electrode ; Proton ; Materials science ; Optoelectronics ; Nanotechnology ; Physics ; Nuclear physics Graphene research and applications ; Advanced Memory and Neural Computing ; Gas Sensing Nanomaterials and Sensors
Authors: Zheng Li | Jagadeesh Tangudu | Kimberly Saviers | Pratyush Singh | Abdullah Islam | Danial Faghihi | Shenqiang Ren
Source: Applied Materials Today (article, 2023-06-27)
Field: Materials Science — Materials Chemistry

Hierarchical thermal-conductive polymer nanocomposites for thermal management Materials science ; Electrical conductor ; Thermal conductivity ; Composite material ; Electronics ; Ceramic ; Conductor ; Thermal ; Engineering physics ; Mechanical engineering ; Electrical engineering Thermal properties of materials ; Dielectric materials and actuators ; Heat Transfer and Optimization
Authors: Gerson J. Leonel | Cameron B. Lennox | Manuel Scharrer | K. Jayanthi | Tomislav Friščić | Alexandra Navrotsky
Source: The Journal of Physical Chemistry C (article, 2023-09-01)
Field: Chemistry — Inorganic Chemistry

Experimental Investigation of Thermodynamic Stabilization in Boron Imidazolate Frameworks (BIFs) Synthesized by Mechanochemistry This study experimentally explores the energetics for the formation of boron-imidazolate frameworks (BIFs), which are synthesized by mechanochemistry. The topologically similar frameworks employ the same tetratopic linker based on tetrakis(imidazolyl)boric acid but differ in the monovalent cation metal nodes. This permits assessment of the stabilizing effect of metal nodes in frameworks with sodalite (SOD) and diamondoid (<i>dia</i>) topologies. The enthalpy of formation from endmembers (metal oxide and linker), which define thermodynamic stability of the structures, has been determined by use of acid solution calorimetry. The results show that heavier metal atoms in the node promote greater energetic stabilization of denser structures. Overall, in BIFs the relation between cation descriptors (ionic radius and electronegativity) and thermodynamic stability depends on framework topology. Thermodynamic stability increases with the metallic character of the cation employed as the metal node, independent of the framework topology. The results suggest unifying aspects for thermodynamic stabilization across MOF systems. Chemical stability ; Topology (electrical circuits) ; Electronegativity ; Materials science ; Enthalpy ; Chemistry ; Thermodynamics ; Crystallography ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Organic and Molecular Conductors Research ; Crystallography and molecular interactions
Authors: Mohammad Khatamirad | Edvin Fako | Sandip De | Matthias Müller | Chiara Boscagli | Robert Baumgarten | Piyush Ingale | Raoul Naumann d’Alnoncourt | Frank Rosowski | Stephan A. Schunk
Source: ChemCatChem (article, 2023-07-06)
Field: Materials Science — Materials Chemistry

Data‐driven Design of Enhanced In‐based Catalyst for CO<sub>2</sub> to Methanol Reaction Abstract The environmental impact of unsustainable CO 2 emissions calls for immediate action. One of the main methods for large‐scale reduction of CO 2 emissions is conversion of carbon dioxide to valuable feedstocks like energy carriers or chemicals. Realization of this goal requires catalysts showing high‐performance characteristics under the relevant industrial conditions. In recent years, In 2 O 3 ‐based catalysts have been discussed as target materials for conversion of CO 2 to methanol in the presence of hydrogen. Optimization of this catalytic system via conventional routes requires massive resources in terms of extensive testing, synthesis, and characterization. In our study, we take an alternative approach and exploit high‐throughput computation to create a database for oxygen vacancy formation energy and explore a large number of candidates, which motivates the selection of a subset of materials for the synthesis of bulk and supported catalysts, to be tested in hydrogenation of CO 2 to methanol. The method shows the impact, as results show improved performance for selected candidates, compared to the reference In 2 O 3 ‐system. This confirms the potential of the selected descriptors as criteria for a new way of targeted design of alternative catalysts. Catalysis ; Methanol ; Realization (probability) ; Exploit ; Process engineering ; Computer science ; Throughput ; Chemistry ; Materials science ; Environmental science ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Machine Learning in Materials Science
Authors: Kyuichi Yasui | Koichi Hamamoto
Source: AIP Advances (article, 2023-04-01)
Field: Materials Science — Biomaterials

Simple physical model with empirical formulas for solid-state sintering of CaCO3 for estimation of porosity The porosity after solid-state sintering is theoretically estimated by using a simple physical model with empirical formulas as a function of applied pressure and initial particle size. The comparison with the experimental data has revealed that tight aggregation of CaCO3 nanoparticles strongly increases porosity in solid-state sintering compared to that predicted for isolated nanoparticles. Sintering ; Porosity ; Materials science ; Nanoparticle ; Particle size ; Particle (ecology) ; Solid-state ; Simple (philosophy) ; Function (biology) ; Thermodynamics ; Composite material ; Physical chemistry ; Nanotechnology ; Chemistry ; Physics ; Geology Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Advanced ceramic materials synthesis
Authors: Antonio Sasso | Angela Capaccio | Giulia Rusciano
Source: International Journal of Molecular Sciences (review, 2023-11-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Exploring Reliable and Efficient Plasmonic Nanopatterning for Surface- and Tip-Enhanced Raman Spectroscopies Surface-enhanced Raman scattering (SERS) is of growing interest for a wide range of applications, especially for biomedical analysis, thanks to its sensitivity, specificity, and multiplexing capabilities. A crucial role for successful applications of SERS is played by the development of reproducible, efficient, and facile procedures for the fabrication of metal nanostructures (SERS substrates). Even more challenging is to extend the fabrication techniques of plasmonic nano-textures to atomic force microscope (AFM) probes to carry out tip-enhanced Raman spectroscopy (TERS) experiments, in which spatial resolution below the diffraction limit is added to the peculiarities of SERS. In this short review, we describe recent studies performed by our group during the last ten years in which novel nanofabrication techniques have been successfully applied to SERS and TERS experiments for studying bio-systems and molecular species of environmental interest. Nanotechnology ; Raman spectroscopy ; Nanolithography ; Plasmon ; Materials science ; Raman scattering ; Surface-enhanced Raman spectroscopy ; Fabrication ; Nanostructure ; Atomic force microscopy ; Optoelectronics ; Optics ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Plasmonic and Surface Plasmon Research ; Near-Field Optical Microscopy
Authors: Lucia Scotti | Hector Basoalto | James Moffat | Daniel Cogswell
Source: Integrating materials and manufacturing innovation (article, 2023-11-10)
Field: Materials Science — Materials Chemistry

Review of Material Modeling and Digitalization in Industry: Barriers and Perspectives Abstract Materials modeling technologies are fundamental to explore, understand, and ultimately predict materials behavior. They are essential to solve challenges posed by the need to reduce human impact on the environment. Modeling and simulation of materials behavior have been recognized over the years as fundamental as an asset in industrial R &amp; D, guiding the decision-making process regarding the design or optimization of new products and manufacturing processes. At the same time, it reduces product cost and development time. However, highlighting the revenue brought by using such tools is not trivial, especially because they mainly affect the complex activities such as the innovation process, whose return only becomes available in the long run and it is difficult to measure. This means that the materials modeling field is often overlooked in an industry setting, where it is not integrated in the company workflow. In some cases, modeling provides the potential to capture tacit knowledge preventing the loss of capability in an aging specialist community, that why its industrial integration is important. This paper explores the reason behind this dichotomy, presenting first what it is intended for the modeling process, and the main types used in materials application. The current industrial adoption is reviewed by outlining success stories, economic impact, business uptake, and barriers. Past and current approaches and strategies are also presented and discussed. In prospective, materials modeling plays a key role in developing material-centric industry for sustainable economy, providing physical understating (physics-based models) and fast approaches (data-driven solutions). Digitalization is the mean for the green economy and it needs to push for a more integration at the core of the business of materials modeling. Workflow ; Process (computing) ; Asset (computer security) ; Business model ; Revenue ; Risk analysis (engineering) ; Product (mathematics) ; Field (mathematics) ; Computer science ; Management science ; New product development ; Tacit knowledge ; Process management ; Business ; Engineering ; Knowledge management ; Marketing Machine Learning in Materials Science ; Manufacturing Process and Optimization ; Additive Manufacturing and 3D Printing Technologies
Authors: Gabriele Deplano | Matteo Signorile | Cesare Atzori | Davide Salusso | Elisa Borfecchia | Valentina Crocellà | Silvia Bordiga
Source: Catalysis Today (article, 2023-10-06)
Field: Chemistry — Inorganic Chemistry

Reducibility of Cu-zeolites and stability of Cu+ monocarbonyl adducts: Qualitative and quantitative relationships from MCR-XAS and DFT A series of Cu-exchanged zeolites differing in framework topology and composition are studied through in situ X-ray Absorption Spectroscopy (XAS) to highlight differences in reducibility depending on the characteristics of the different samples. After reduction at high temperature in NH3, the samples are exposed to CO at 50°C followed by a temperature-programmed desorption to study the different stability of carbonyl species forming on the Cu+ sites. Multivariate Curve Analysis applied to the XAS data allows extracting concentration profiles and pure spectral profiles on the species involved during several steps of the reaction. While all the samples are quantitatively reduced after treatment in NH3, the stability of the [Cu(CO)]+ sites shows a dependence on the topology of the materials. DFT calculations on possible sites occupied by Cu in the different frameworks are consistent with the stability trends observed experimentally and, together with isothermal volumetric CO adsorption data, confirm the particular instability of the Cu+-monocarbonyls formed in the CHA framework. X-ray absorption spectroscopy ; Chemistry ; Catalysis ; Adsorption ; Desorption ; Isothermal process ; Absorption spectroscopy ; Absorption (acoustics) ; Physical chemistry ; Inorganic chemistry ; Topology (electrical circuits) ; Thermodynamics ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; Catalytic Processes in Materials Science
Authors: Thiago J. Peglow | Marcelo M. Vieira | Nathalia B. Padilha | Bianca T. Dalberto | Henrique de Castro Silva | Fabiano Severo Rodembusch | Paulo H. Schneider
Source: Photochem (article, 2023-02-17)
Field: Materials Science — Materials Chemistry

Pyridine-Based Small-Molecule Fluorescent Probes as Optical Sensors for Benzene and Gasoline Adulteration Here we present simple fluorophores based on the pyridine core, obtained with straightforward synthetic methodologies. These compounds present in solution absorption maxima in the UV region and fluorescence emission of between 300 and 450 nm, depending on the solvent and chemical structure of the fluorophore. The nature of the solvent was shown to play a fundamental role in their excite-state deactivation, which allowed successful exploration of these compounds as optical sensors for benzene and fuel adulteration in gasoline. In ethanolic solution, upon the addition of benzene, in general the fluorophores presented fluorescence quenching, where a linear correlation between the emission intensity and the amount of benzene (quencher) was observed. In addition, the application of an optical sensor for the detection of fuel adulteration in commercial standard and premium gasoline was successfully presented and discussed. Theoretical calculations were also applied to better understand the solvent–fluorophore interactions. Fluorophore ; Benzene ; Fluorescence ; Gasoline ; Photochemistry ; Solvent ; Pyridine ; Quenching (fluorescence) ; Chemistry ; Absorption (acoustics) ; Molecule ; Analytical Chemistry (journal) ; Materials science ; Organic chemistry ; Optics Luminescence and Fluorescent Materials ; Porphyrin and Phthalocyanine Chemistry ; Molecular Sensors and Ion Detection
Authors: Milon | Debashis Roy | Farid Ahmed
Source: Heliyon (article, 2023-07-01)
Field: Materials Science — Materials Chemistry

A DFT study to investigate the physical, electrical, optical properties and thermodynamic functions of boron nanoclusters (MxB2n0; x=1,2, n=3,4,5) First Principle DFT calculations employing the B3LYP/LanL2DZ/SDD level of theory were used to analyze the various characteristics of boron nanoclusters (B<sub>6</sub>, B<sub>8</sub>, and B<sub>10</sub>). These pure structures were further doped with four transition metals (Ta, Ti, Tc, and V) to examine the enhancement of the pure structures' structural, electrical, and optical features. To study structural stability, we have estimated cohesion energy and imaginary frequencies. Cohesion energies were entirely negative, with a range of -3.37 eV to -8.07 eV, and most constructions had no imaginary frequencies, indicating their structural occurrences. The calculated adsorption energy suggests that the order of stability of the pristine boron nanoclusters is B<sub>10</sub>>B<sub>8</sub>>B<sub>6</sub>, and TcB<sub>10</sub> and Tc<sub>2</sub>B<sub>10</sub> are the more stable structures. Mulliken charge, DOS, HOMO-LUMO, and the HOMO-LUMO gap have all been examined in-depth to provide insight into electrical characteristics. UV-Vis and CD measurements show the doped boron nanoclusters have excellent optical properties. Aside from calculating thermodynamic functions, we have also calculated the global DFT parameters, which give us a deep quantum mechanical understanding of the optimized structure for further research and applications in the field of science and technology<i>.</i> Nanoclusters ; HOMO/LUMO ; Mulliken population analysis ; Materials science ; Density functional theory ; Boron ; Doping ; Band gap ; Electronic structure ; Computational chemistry ; Chemical physics ; Chemistry ; Nanotechnology ; Physics ; Molecule ; Quantum mechanics ; Organic chemistry ; Optoelectronics Boron and Carbon Nanomaterials Research ; MXene and MAX Phase Materials ; Graphene research and applications