jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Heng Liu | Di Zhang | Yuan Wang | Hao Li
Source: Langmuir (article, 2024-03-29)
Field: Chemistry — Electrochemistry

Reversible Hydrogen Electrode (RHE) Scale Dependent Surface Pourbaix Diagram at Different pH In the analysis of electrocatalysis mechanisms and the design of catalysts, the effect of electrochemistry-induced surface coverage is a critical consideration that should not be overlooked. The surface Pourbaix diagram emerges as a fundamental tool in this context, providing essential insights into the surface coverage of adsorbates generated via electrochemical potential-driven water activation. A classic surface Pourbaix diagram considers the pH effects by correcting the free energy of H<sup>+</sup> ions by the concentration-dependent term: -<i>k</i><sub>B</sub><i>T</i> ln(10) × pH, which is independent of the reversible hydrogen electrode (RHE) scale. However, this is sometimes inconsistent with the experimentally observed potential-dependent surface coverage at an RHE scale, especially under high-pH conditions. Here, we derived the pH-dependent surface Pourbaix diagram at an RHE scale by considering the energetics computed by density functional theory with the Bayesian Error Estimation Functional with van der Waals corrections (BEEF-vdW), the electric field effects, the derived adsorption-induced dipole moment and polarizability, and the potential of zero-charge. Using Pt(111) as the typical example, we found that the surface coverage predicted by the proposed RHE-dependent surface Pourbaix diagram can significantly minimize the discrepancy between theory and experimental observations, especially under neutral-alkaline, moderate-potential conditions. This work provides a new methodology and establishes guidelines for the precise analysis of the surface coverage prior to the evaluation of the activity of an electrocatalyst. Pourbaix diagram ; Chemistry ; Adsorption ; Polarizability ; Context (archaeology) ; Electrode potential ; Diagram ; Electrochemistry ; Chemical physics ; Thermodynamics ; Electrode ; Physical chemistry ; Mathematics ; Physics ; Molecule Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Advanced battery technologies research
Authors: Yuhang Xie | Teng Zhang | Bo Wang | Wenju Wang
Source: Materials (review, 2024-04-24)
Field: Chemistry — Inorganic Chemistry

The Application of Metal–Organic Frameworks in Water Treatment and Their Large-Scale Preparation: A Review Over the last few decades, there has been a growing discourse surrounding environmental and health issues stemming from drinking water and the discharge of effluents into the environment. The rapid advancement of various sewage treatment methodologies has prompted a thorough exploration of promising materials to capitalize on their benefits. Metal-organic frameworks (MOFs), as porous materials, have garnered considerable attention from researchers in recent years. These materials boast exceptional properties: unparalleled porosity, expansive specific surface areas, unique electronic characteristics including semi-conductivity, and a versatile affinity for organic molecules. These attributes have fueled a spike in research activity. This paper reviews the current MOF-based wastewater removal technologies, including separation, catalysis, and related pollutant monitoring methods, and briefly introduces the basic mechanism of some methods. The scale production problems faced by MOF in water treatment applications are evaluated, and two pioneering methods for MOF mass production are highlighted. In closing, we propose targeted recommendations and future perspectives to navigate the challenges of MOF implementation in water purification, enhancing the efficiency of material synthesis for environmental stewardship. Metal-organic framework ; Expansive ; Sewage treatment ; Environmental science ; Scale (ratio) ; Nanotechnology ; Biochemical engineering ; Process engineering ; Engineering ; Materials science ; Environmental engineering ; Chemistry Metal-Organic Frameworks: Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Adsorption and biosorption for pollutant removal
Authors: Mohammad Mizanur Rahman Khan | Md. Mahamudul Hasan Rumon
Source: Polymers (review, 2024-11-25)
Field: Materials Science — Polymers and Plastics

Recent Progress on the Synthesis, Morphological Topography, and Battery Applications of Polypyrrole-Based Nanocomposites Polypyrrole (PPy)-based nanocomposite materials are of great interest to the scientific community owing to their usefulness in designing state-of-the-art industrial applications, such as fuel cells, catalysts and sensors, energy devices, and especially batteries. However, the commercialization of these materials has not yet reached a satisfactory level of implementation. More research is required for the design and synthesis of PPy-based composite materials for numerous types of battery applications. Due to the rising demand for environmentally friendly, cost-effective, and sustainable energy, battery applications are a significant solution to the energy crisis, utilizing suitable materials like PPy-based composites. Among the conducting polymers, PPy is considered an important class of materials owing to their ease of synthesis, low cost, environmentally friendly nature, and so on. In this context, PPy-based nanocomposites may be very promising due to their nanostructural properties and distinct morphological topography, which are vital concerns for their applications for battery applications. Such features of PPy-based nanocomposites make them particularly promising for next-generation electrode materials. However, the design and fabrication of appropriate PPy-based nanocomposites for battery applications is still a challenging area of research. This review paper describes the current progress on the synthesizing of PPy-based composites for battery applications along with their morphological topography. We discussed here the recent progress on the synthesis of different PPy-based composites, including PPy/S, PPy/MnOx, MWCNT/PPy, V<sub>2</sub>O<sub>5</sub>/PPy, Cl-doped PPy/rGO, and Fe/α-MnO<sub>2</sub>@PPy composites, by a polymerization approach for numerous battery applications. The insights presented in this review aim to provide a comprehensive reference for the future development of PPy-based composites in battery technology. Polypyrrole ; Materials science ; Nanocomposite ; Nanotechnology ; Battery (electricity) ; Conductive polymer ; Polymer ; Composite material ; Polymerization ; Physics Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies
Authors: Qian Cai | Jiachi Ye | Belal Jahannia | Hao Wang | Chandraman Patil | Rasul Al Foysal Redoy | Abdulrahman Sidam | Sinan Sameer | Sultan Aljohani | Muhammad Umer | Aseel Alsulami | Essa Shibli | Bassim Arkook | Yas Al‐Hadeethi | Hamed Dalir | Elham Heidari
Source: Micromachines (article, 2024-03-18)
Field: Materials Science — Materials Chemistry

Comprehensive Study and Design of Graphene Transistor Graphene, renowned for its exceptional electrical, optical, and mechanical properties, takes center stage in the realm of next-generation electronics. In this paper, we provide a thorough investigation into the comprehensive fabrication process of graphene field-effect transistors. Recognizing the pivotal role graphene quality plays in determining device performance, we explore many techniques and metrological methods to assess and ensure the superior quality of graphene layers. In addition, we delve into the intricate nuances of doping graphene and examine its effects on electronic properties. We uncover the transformative impact these dopants have on the charge carrier concentration, bandgap, and overall device performance. By amalgamating these critical facets of graphene field-effect transistors fabrication and analysis, this study offers a holistic understanding for researchers and engineers aiming to optimize the performance of graphene-based electronic devices. Graphene ; Nanotechnology ; Materials science ; Fabrication ; Electronics ; Transistor ; Field-effect transistor ; Dopant ; Doping ; Engineering physics ; Optoelectronics ; Electrical engineering ; Engineering ; Voltage Graphene research and applications ; Advanced Memory and Neural Computing ; Quantum and electron transport phenomena
Authors: Tsung-Wei Liu | Quan Nguyen | Adji Bousso Dieng | Diego A. Gómez‐Gualdrón
Source: Chemical Science (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Diversity-driven, efficient exploration of a MOF design space to optimize MOF properties Metal-organic frameworks (MOFs) promise to engender technology-enabling properties for numerous applications. However, one significant challenge in MOF development is their overwhelmingly large design space, which is intractable to fully explore even computationally. To find diverse optimal MOF designs without exploring the full design space, we develop Vendi Bayesian optimization (VBO), a new algorithm that combines traditional Bayesian optimization with the Vendi score, a recently introduced interpretable diversity measure. Both Bayesian optimization and the Vendi score require a kernel similarity function, we therefore also introduce a novel similarity function in the space of MOFs that accounts for both chemical and structural features. This new similarity metric enables VBO to find optimal MOFs with properties that may depend on both chemistry and structure. We statistically assessed VBO by its ability to optimize three NH<sub>3</sub>-adsorption dependent performance metrics that depend, to different degrees, on MOF chemistry and structure. With ten simulated campaigns done for each metric, VBO consistently outperformed random search to find high-performing designs within a 1000-MOF subset for (i) NH<sub>3</sub> storage, (ii) NH<sub>3</sub> removal from membrane plasma reactors, and (iii) NH<sub>3</sub> capture from air. Then, with one campaign dedicated to finding optimal MOFs for NH<sub>3</sub> storage in a "hybrid" ∼10 000-MOF database, we identify twelve extant and eight hypothesized MOF designs with potentially record-breaking working capacity Δ<i>N</i> <sub>NH<sub>3</sub></sub> between 300 K and 400 K at 1 bar. Specifically, the best MOF designs are predicted to (i) achieve Δ<i>N</i> <sub>NH<sub>3</sub></sub> values between 23.6 and 29.3 mmol g<sup>-1</sup>, potentially surpassing those that MOFs previously experimentally tested for NH<sub>3</sub> adsorption would have at the proposed operation conditions, (ii) be thermally stable at the operation conditions and (iii) require only <i>ca.</i> 10% of the energy content in NH<sub>3</sub> to release the stored molecule from the MOF. Finally, the analysis of the generated simulation data during the search indicates that a pore size of around 10 Å, a heat of adsorption around 33 kJ mol<sup>-1</sup>, and the presence of Ca could be part of MOF design rules that could help optimize NH<sub>3</sub> working capacity at the proposed operation conditions. Diversity (politics) ; Space (punctuation) ; Computer science ; Computer architecture ; Sociology Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Catalytic Processes in Materials Science
Authors: Ibrahim Khalil | Marco G. Rigamonti | K. Janssens | Aram L. Bugaev | Daniel Arenas Esteban | Sven Robijns | Thibaut Donckels | Mostafa Torka Beydokhti | Sara Bals | Dirk De Vos | Michiel Dusselier
Source: Nature Catalysis (article, 2024-08-19)
Field: Materials Science — Materials Chemistry

Atomically dispersed ruthenium hydride on beta zeolite as catalysts for the isomerization of muconates Isomerization ; Ruthenium ; Zeolite ; Catalysis ; Hydride ; BETA (programming language) ; Photochemistry ; Chemistry ; Materials science ; Organic chemistry ; Metal ; Computer science Catalytic Processes in Materials Science ; Catalysis for Biomass Conversion ; Nanomaterials for catalytic reactions
Authors: Arthur France‐Lanord | Hadrien Vroylandt | Mathieu Salanne | Benjamin Rotenberg | A. Marco Saitta | Fabio Pietrucci
Source: Journal of Chemical Theory and Computation (article, 2024-04-15)
Field: Materials Science — Materials Chemistry

Data-Driven Path Collective Variables Identifying optimal collective variables to model transformations using atomic-scale simulations is a long-standing challenge. We propose a new method for the generation, optimization, and comparison of collective variables that can be thought of as a data-driven generalization of the path collective variable concept. It consists of a kernel ridge regression of the committor probability, which encodes a transformation's progress. The resulting collective variable is one-dimensional, interpretable, and differentiable, making it appropriate for enhanced sampling simulations requiring biasing. We demonstrate the validity of the method on two different applications: a precipitation model and the association of Li<sup>+</sup> and F<sup>-</sup> in water. For the former, we show that global descriptors such as the permutation invariant vector allow reaching an accuracy far from the one achieved via simpler, more intuitive variables. For the latter, we show that information correlated with the transformation mechanism is contained in the first solvation shell only and that inertial effects prevent the derivation of optimal collective variables from the atomic positions only. Computer science ; Path (computing) ; Data science ; Data mining ; Computer network Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Fuel Cells and Related Materials
Authors: Cesar A. Reyes | Alexander Karr | Chloe A. Ramsperger | A. Talim G. K | Hye Joon Lee | Elias Picazo
Source: Journal of the American Chemical Society (review, 2024-12-27)
Field: Materials Science — Materials Chemistry

Compartmentalizing Donor–Acceptor Stenhouse Adducts for Structure–Property Relationship Analysis The development of photoswitches that absorb low energy light is of notable interest due to the growing demand for smart materials and therapeutics necessitating benign stimuli. Donor-acceptor Stenhouse adducts (DASAs) are molecular photoswitches that respond to light in the visible to near-infrared spectrum. As a result of their modular assembly, DASAs can be modified at the donor, acceptor, triene, and backbone heteroatom molecular compartments for the tuning of optical and photoswitching properties. This Perspective focuses on the electronic and steric contributions at each compartment and how they influence photophysical properties through the adjustment of the isomerization energetic landscape. An emphasis on current synthetic strategies and their limitations highlights opportunities for DASA architecture, and thus photophysical property expansion. Chemistry ; Heteroatom ; Steric effects ; Isomerization ; Acceptor ; Photochemistry ; Adduct ; Nanotechnology ; Stereochemistry ; Organic chemistry ; Catalysis Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Porphyrin and Phthalocyanine Chemistry
Authors: Vikram Mubayi | Colleen B. Ahern | Magdalena Całusińska | Michelle O’Malley
Source: ACS Synthetic Biology (review, 2024-06-25)
Field: Materials Science — Biomaterials

Toward a Circular Bioeconomy: Designing Microbes and Polymers for Biodegradation Polymer production is rapidly increasing, but there are no large-scale technologies available to effectively mitigate the massive accumulation of these recalcitrant materials. One potential solution is the development of a carbon-neutral polymer life cycle, where microorganisms convert plant biomass to chemicals, which are used to synthesize biodegradable materials that ultimately contribute to the growth of new plants. Realizing a circular carbon life cycle requires the integration of knowledge across microbiology, bioengineering, materials science, and organic chemistry, which itself has hindered large-scale industrial advances. This review addresses the biodegradation status of common synthetic polymers, identifying novel microbes and enzymes capable of metabolizing these recalcitrant materials and engineering approaches to enhance their biodegradation pathways. Design considerations for the next generation of biodegradable polymers are also reviewed, and finally, opportunities to apply findings from lignocellulosic biodegradation to the design and biodegradation of similarly recalcitrant synthetic polymers are discussed. Biodegradation ; Biochemical engineering ; Biomass (ecology) ; Polymer ; Synthetic biology ; Biotechnology ; Nanotechnology ; Chemistry ; Materials science ; Environmental science ; Engineering ; Organic chemistry ; Biology ; Ecology ; Computational biology biodegradable polymer synthesis and properties ; Enzyme Catalysis and Immobilization ; Biofuel production and bioconversion
Authors: Vincent Bizet | Mariam Abd El Sater | Lucas Popek | Nicolas Blanchard
Source: Synthesis (article, 2024-08-09)
Field: Chemistry — Inorganic Chemistry

Recent Advances in the Chemistry and Application of SF5-Compounds Abstract This review article outlines the literature from 2022 to 2024 covering developments in SF5 chemistry. Recent synthetic methodologies of SF5-containing building blocks are reported. These methods include the synthesis of SF5Cl and its use in pentafluorosulfanylation reactions and oxidative fluorination reactions. Moreover, the reactivity of SF5-alkynes as versatile platform to access new SF5-compounds is described. Finally, the effects of the SF5 moiety are highlighted according to its application in different fields, such as biological/medicinal chemistry, catalysis, and material sciences. 1 Introduction 2 Access to SF5-Containing Building Blocks 2.1 By Means of SF5Cl 2.1.1 Generation of SF5Cl 2.2 By Means of Oxidative Fluorination 2.3 By Means of SF5-Alkynes 2.4 Other Miscellaneous Aromatic and Aliphatic SF5-Compounds 3 Applications 3.1 Medicinal and Biological Chemistry 3.2 Material Science 3.3 Catalysis 4 Conclusion Chemistry ; Nanotechnology Inorganic Fluorides and Related Compounds ; Fluorine in Organic Chemistry ; Advanced Chemical Physics Studies
Authors: Jun Cai | Liyang Wei | Jian Liu | Chaowu Xue | Zhaoxi Chen | Yuxiong Hu | Yijing Zang | Meixiao Wang | Wujun Shi | Tian Qin | Hui Zhang | Liwei Chen | Xi Liu | Marc‐Georg Willinger | P. Hu | Kaihui Liu | Bo Yang | Zhongkai Liu | Zhi Liu | Zhu‐Jun Wang
Source: Nature Materials (article, 2024-09-19)
Field: Materials Science — Materials Chemistry

Two-dimensional crystalline platinum oxide Platinum (Pt) oxides are vital catalysts in numerous reactions, but research indicates that they decompose at high temperatures, limiting their use in high-temperature applications. In this study, we identify a two-dimensional (2D) crystalline Pt oxide with remarkable thermal stability (1,200 K under nitrogen dioxide) using a suite of in situ methods. This 2D Pt oxide, characterized by a honeycomb lattice of Pt atoms encased between dual oxygen layers forming a six-pointed star structure, exhibits minimized in-plane stress and enhanced vertical bonding due to its unique structure, as revealed by theoretical simulations. These features contribute to its high thermal stability. Multiscale in situ observations trace the formation of this 2D Pt oxide from α-PtO<sub>2</sub>, providing insights into its formation mechanism from the atomic to the millimetre scale. This 2D Pt oxide with outstanding thermal stability and distinct surface electronic structure subverts the previously held notion that Pt oxides do not exist at high temperatures and can also present unique catalytic capabilities. This work expands our understanding of Pt oxidation species and sheds light on the oxidative and catalytic behaviours of Pt oxide in high-temperature settings. Platinum ; Materials science ; Oxide ; Nanotechnology ; Chemical engineering ; Chemistry ; Metallurgy ; Catalysis ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Gas Sensing Nanomaterials and Sensors ; Electronic and Structural Properties of Oxides
Authors: Lukas M. Bongartz | Richard Kantelberg | Tommy Meier | Raik Hoffmann | Christian D. Matthus | Anton Weissbach | Matteo Cucchi | Hans Kleemann | Karl Leo
Source: Nature Communications (preprint, 2024-08-09)
Field: Materials Science — Polymers and Plastics

Bistable organic electrochemical transistors: enthalpy vs. entropy Organic electrochemical transistors (OECTs) underpin a range of emerging technologies, from bioelectronics to neuromorphic computing, owing to their unique coupling of electronic and ionic charge carriers. In this context, various OECT systems exhibit significant hysteresis in their transfer curve, which is frequently leveraged to achieve non-volatility. Meanwhile, a general understanding of its physical origin is missing. Here, we introduce a thermodynamic framework that readily explains the emergence of bistable OECT operation via the interplay of enthalpy and entropy. We validate this model through temperature-resolved characterizations, material manipulation, and thermal imaging. Further, we reveal deviations from Boltzmann statistics for the subthreshold swing and reinterpret existing literature. Capitalizing on these findings, we finally demonstrate a single-OECT Schmitt trigger, thus compacting a multi-component circuit into a single device. These insights provide a fundamental advance for OECT physics and its application in non-conventional computing, where symmetry-breaking phenomena are pivotal to unlock new paradigms of information processing. Bistability ; Enthalpy ; Transistor ; Materials science ; Entropy (arrow of time) ; Thermodynamics ; Electrochemistry ; Chemistry ; Physics ; Optoelectronics ; Physical chemistry ; Electrode ; Quantum mechanics Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Advanced Memory and Neural Computing
Authors: Huihui Yu | Haoran Zeng | Yanzhe Zhang | Yihe Liu | Wei Shangguan | Xiankun Zhang | Zheng Zhang | Yue Zhang
Source: Advanced Functional Materials (article, 2024-11-04)
Field: Materials Science — Materials Chemistry

Two‐Dimensional Layered Topological Semimetals for Advanced Electronics and Optoelectronics Abstract Due to the outstanding physical properties and the integrated characteristics, such as the gapless band structure, high state density, high conductivity, dangling‐bond‐free surface, and tunable Fermi level, two‐dimensional layered topological semimetals (2D LTSMs) exhibit a promising application prospect for including electrode contact and terahertz detection. Despite the surging in attention, a comprehensive strategy is still crucial to meet the necessary conditions for the practical application of 2D LTSMs. According to the fermion types and the band structures, 2D LTSMs can be divided into Dirac semimetals, Weyl semimetals, and nodal‐line semimetals. This review comprehensively encapsulates the intrinsic properties, typical synthesis methods, and applications in electronics and optoelectronics about these 2D LTSMs. To establish the fundamental theory, typical crystal structures, and physical properties of different 2D LTSMs are summarized at first. The effective synthesis strategies including exfoliation, molecular beam epitaxy, and vapor deposition are analyzed systematically. Finally, the article emphasizes the exploration of applications, significant challenges, and promising development directions of 2D LTSMs, which will drive 2D LTSMs to become the promisingly leading technology for next‐generation electronic and optoelectronic systems. Materials science ; Electronics ; Semimetal ; Nanotechnology ; Optoelectronics ; Topology (electrical circuits) ; Engineering physics ; Electrical engineering ; Band gap ; Physics ; Engineering Graphene research and applications ; Topological Materials and Phenomena ; 2D Materials and Applications