jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jiajian Yu | Zhangjianing Cheng | Hui Jiang | Xiaoli Xu | Yanming Liu | Yuan Gao
Source: Construction and Building Materials (article, 2024-11-01)
Field: Materials Science — Ceramics and Composites

Influence of the graphene oxide-coated steel fiber on the microstructure optimization of UHPC Benefiting from its superior mechanical properties, large specific surface area and abundant oxygen-containing functional groups, graphene oxide (GO) can generate nucleation and pore-infilling effects to optimize the microstructure of the cementitious composites, thus reinforcing the mechanical performance and durability of cement-based materials. However, due to the dispersion issues and relatively high cost, the widespread use of GO in the cement industry has not yet been realized. In the present study, we applied three different methods to coat industrial GO nanosheets on the steel fiber’s surface and reinforce the UHPC microstructure. The proposed coating method effectively disperses GO within the ultra-high-performance concrete (UHPC) matrix and targets its enhancement effects on the interfacial transition zone (ITZ), which has the weakest pore structure in UHPC. The result presents that the three-step dip method of GO coating on the steel fiber demonstrates higher effectiveness in reinforcing the microstructure of UHPC, the porosity of the matrix is 1.88 %, with a relative decrease of 37.1 ∼ 60.3 %. In addition, the average distance of ITZ after GO enhanced UHPC is about 3.7 µm, about 37.3 %-68.1 % shorter, and the ITZ porosity is 3.8 %, which is 15.6 %-65.5 % lower. With the assistance of the metal intrusion technique, backscattered electron characterization and deep learning-based analysis, the pore structure features of UHPC were extracted with a classification recognition accuracy of 88.5 %, and the pore intrusion volume inside the characteristic region of the UHPC matrix increased by 1.89–2.14 times. The extraction characteristics illustrated that the GO strengthening on steel fibers was more effective in ITZ, with an optimization efficiency of about 8.1 % higher than in other regions. We expect that the findings of this study could provide deep insights into GO modification for cementitious composite reinforcement applications and open new pathways for affordable alternatives to nano-enhanced composites. • GO is successfully coated on steel fiber via the three-step dip coating method. • The coating method concentrates on reinforcing effects on ITZ while dispersing GO. • The microstructure optimization effects of GO coating reinforcement are analyzed. • The DTD algorithm locates enhanced features in UHPC after GO modification. Microstructure ; Materials science ; Graphene ; Oxide ; Fiber ; Composite material ; Metallurgy ; Nanotechnology Advanced ceramic materials synthesis ; Advanced materials and composites ; Innovative concrete reinforcement materials
Authors: Alyssa J. R. Hensley | Neeru Chaudhary | Naseeha Cardwell | Isaac G. Onyango | Yong Wang | Di Wu | Jean‐Sabin McEwen
Source: The Journal of Physical Chemistry C (article, 2024-12-03)
Field: Materials Science — Materials Chemistry

Capturing Surface Coverage Effects in Heterogeneous Catalysis Adsorbate–adsorbate lateral interactions at relevant surface coverages have a significant effect on chemical kinetics, thereby influencing the activity of a heterogeneous catalyst. Coverage-dependent kinetic and thermodynamic parameters therefore must be included in studies of such complex systems to properly predict the turnover frequencies and kinetic trends. Thus, it becomes extremely important to accurately capture the strength of lateral interactions between neighboring species under realistic reaction conditions. In this Perspective, we discuss the various existing computational and experimental methods for determining adspecies coverage and configurational effects. The choice of the tools and methods employed in such studies depends on factors such as time, length scales, computational cost, the presence of solvents, and reaction conditions. The applications of each method and the respective challenges are also discussed here. Lastly, we discuss the recent developments and future of the state-of-the-art for inclusion of surface coverage and configuration into a holistic picture for accurate predictions of catalytic behavior. Catalysis ; Computer science ; Environmental science ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Machine Learning in Materials Science ; Advanced Chemical Physics Studies
Authors: Jovine Kamuhabwa Emmanuel
Source: Bulletin of the National Research Centre/Bulletin of the National Research Center (article, 2024-02-28)
Field: Materials Science — Materials Chemistry

Combinatorial high throughput methodologies: the potentials in heterogeneous catalysts synthesis, screening and discovery—a review Abstract Background Catalysis represents a critical field that greatly contributes to human living, technology, economic growth and the environment. Compact catalysts have frequently been applied in manufacturing a range of substances and fuels, thus essentially subsidising income and good living. Catalysts offer significant ecological profits, such as catalytic transformers, fuel cell technology, chemical production and environmental cleaning in automobiles. Still, the use of catalysts is anticipated to raise due to the need to discover ecologically responsive production pathways and affordable products. Main body of the abstract Since its discovery, catalysis has played a vital role in a range of fields, from industrial production, sustainable energy strategy and environmental cleaning to the pharmaceutical industry. The discovery and use of catalysts mark a critical aspect in chemistry due to the raising need for greater output plus effectiveness in industry and cleaner production. Despite their importance, the invention of catalysts remained a challenge as it relied on trial-and-error tactics. Customarily, catalysts were developed using various tiresome, time-wasting and usually one-at-a-time techniques characterised and screened for activity and modified until no extra improvements were necessary. However, with the advancement in science and technology, catalyst discovery has been made more accessible and faster through combinatorial techniques. Combinatorial experimentation technologies in chemistry are a fast emerging field that includes the formulation and fast creation of a combination of material libraries and parallel screening for particular chemical or physical characteristics of concern in a general economical and compelling style. These techniques in heterogeneous catalysis are essential for the quick invention of catalysts and for improving the available ones. The rapid and economic invention of catalysts and optimisation of the available ones attract much industrial interest. Short conclusion The present review uncovers catalysis development, progress, history and some applications. The latest developments and challenges associated with using high throughput experimentation techniques in synthesising, optimising, discovering and screening catalysts are discussed. A high throughput experimentation approach is potential in catalysis and is promising. Biochemical engineering ; Catalysis ; Emerging technologies ; Production (economics) ; Nanotechnology ; Business ; Computer science ; Engineering ; Chemistry ; Materials science ; Economics Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Chemistry and Chemical Engineering
Authors: Yuanfeng Liao | Xiuan Xi | Hao Chen | Jianwen Liu | Xian‐Zhu Fu | Jing‐Li Luo
Source: Chemical Synthesis (article, 2024-02-29)
Field: Materials Science — Materials Chemistry

The emerging Sr<sub>2</sub>FeMoO<sub>6</sub>-based electrocatalysts for solid oxide electrochemical cell: synthesis, modulation and applications Solid oxide cells (SOCs) are regarded as a promising energy technology due to their large current density, diverse range of fuels, and high energy conversion efficiency. The double perovskite Sr2FeMoO6 (SFM) has attracted considerable attention for SOCs due to its tunable structure with superior performance of high conductivity, excellent thermal stability, and remarkable carbon deposition resistance in a reducing atmosphere. However, the electrocatalytic activity of SFM is considerably lower than that of commercial Ni-based SOC electrodes. A timely summary of the synthesis, modulation, and application of SFM perovskites is of great significance for its further development for SOCs. In this review, the methods employed in the preparation of SFM electrocatalysts are introduced first. Then, the advancements in the application of different SFM-based electrocatalysts in the field of SOCs are reviewed, and the research progress in the in situ exsolution of SFM-based electrocatalysts through ion regulation is assessed. Finally, the future issues associated with SFM-based electrocatalysts are addressed in the realm of electrocatalysis, to advance their application. Electrochemistry ; Oxide ; Modulation (music) ; Materials science ; Nanotechnology ; Electrode ; Chemistry ; Physics ; Metallurgy ; Physical chemistry Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides
Authors: Yang Jeong Park | Sung Eun Jerng | Sungroh Yoon | Ju Li
Source: Scientific Data (article, 2024-09-28)
Field: Materials Science — Materials Chemistry

1.5 million materials narratives generated by chatbots The advent of artificial intelligence (AI) has enabled a comprehensive exploration of materials for various applications. However, AI models often prioritize frequently encountered material examples in the scientific literature, limiting the selection of suitable candidates based on inherent physical and chemical attributes. To address this imbalance, we generated a dataset consisting of 1,453,493 natural language-material narratives from OQMD, Materials Project, JARVIS, and AFLOW2 databases based on ab initio calculation results that are more evenly distributed across the periodic table. The generated text narratives were then scored by both human experts and GPT-4, based on three rubrics: technical accuracy, language and structure, and relevance and depth of content, showing similar scores but with human-scored depth of content being the most lagging. The integration of multimodal data sources and large language models holds immense potential for AI frameworks to aid the exploration and discovery of solid-state materials for specific applications of interest. Rubric ; Narrative ; Computer science ; Lagging ; Relevance (law) ; Limiting ; Natural language processing ; Data science ; Table (database) ; Information retrieval ; Artificial intelligence ; Data mining ; Linguistics ; Psychology ; Mathematics education ; Engineering ; Mathematics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Topic Modeling
Authors: Zhiquan Hou | Mengwei Hua | Yu-xi Liu | Jiguang Deng | Xin Zhou | Ying Feng | Yifan Li | Hongxing Dai
Source: Catalysts (article, 2024-08-18)
Field: Materials Science — Materials Chemistry

Exploring Intermetallic Compounds: Properties and Applications in Catalysis Intermetallic compounds (IMCs) have attracted significant attention in recent years due to their unique properties and potential applications in various fields, particularly in catalysis. This review aims to provide an in-depth understanding of IMCs, including their synthesis methods, structural characteristics, and diverse catalytic applications. The review begins with an introduction to IMCs, highlighting their distinct features and advantages over traditional catalyst materials. It then delves into the synthesis techniques employed to prepare IMCs and explores their structural properties. Subsequently, catalytic applications of the IMCs are introduced, focusing on the key reactions and highlighting their superior catalytic performance compared to conventional catalysts. Future perspectives for, and challenges to, the catalysis of IMCs are then proposed. Intermetallic ; Materials science ; Computer science ; Chemistry ; Metallurgy ; Alloy Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Marija R. Zorić | Pooja Basera | Levi D. Palmer | Aisulu Aitbekova | Natalia E. Powers‐Riggs | Hyeongtaek Lim | Wenhui Hu | Angel T. Garcia‐Esparza | Hori Pada Sarker | Frank Abild‐Pedersen | Harry A. Atwater | Scott K. Cushing | Michal Bajdich | Amy A. Cordones
Source: ACS Nano (article, 2024-07-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Oxidizing Role of Cu Cocatalysts in Unassisted Photocatalytic CO<sub>2</sub> Reduction Using p-GaN/Al<sub>2</sub>O<sub>3</sub>/Au/Cu Heterostructures Photocatalytic CO<sub>2</sub> reduction to CO under unassisted (unbiased) conditions was recently demonstrated using heterostructure catalysts that combine p-type GaN with plasmonic Au nanoparticles and Cu nanoparticles as cocatalysts (p-GaN/Al<sub>2</sub>O<sub>3</sub>/Au/Cu). Here, we investigate the mechanistic role of Cu in p-GaN/Al<sub>2</sub>O<sub>3</sub>/Au/Cu under unassisted photocatalytic operating conditions using Cu K-edge X-ray absorption spectroscopy and first-principles calculations. Upon exposure to gas-phase CO<sub>2</sub> and H<sub>2</sub>O vapor reaction conditions, the composition of the Cu nanoparticles is identified as a mixture of Cu<sup>I</sup> and Cu<sup>II</sup> oxide, hydroxide, and carbonate compounds without metallic Cu. These composition changes, indicating oxidative conditions, are rationalized by bulk Pourbaix thermodynamics. Under photocatalytic operating conditions with visible light excitation of the plasmonic Au nanoparticles, further oxidation of Cu<sup>I</sup> to Cu<sup>II</sup> is observed, indicating light-driven hole transfer from Au-to-Cu. This observation is supported by the calculated band alignments of the oxidized Cu compositions with plasmonic Au particles, where light-driven hole transfer from Au-to-Cu is found to be thermodynamically favored. These findings demonstrate that under unassisted (unbiased) gas-phase reaction conditions, Cu is found in carbonate-rich oxidized compositions rather than metallic Cu. These species then act as the active cocatalyst and play an oxidative rather than a reductive role in catalysis when coupled with plasmonic Au particles for light absorption, possibly opening an additional channel for water oxidation in this system. Photocatalysis ; Oxidizing agent ; Materials science ; Hydroxide ; Nanoparticle ; Catalysis ; Oxide ; Heterojunction ; Photochemistry ; Absorption (acoustics) ; Metal ; Plasmon ; Visible spectrum ; Redox ; Inorganic chemistry ; Nanotechnology ; Chemistry ; Optoelectronics Ga2O3 and related materials ; Advanced Photocatalysis Techniques ; Catalytic Processes in Materials Science
Authors: Zhiwei Chen | Wei Liu | Bing Shan | Yanzhong Pei
Source: National Science Review (article, 2024-08-01)
Field: Materials Science — Materials Chemistry

Analytical approach to structural chemistry origins of mechanical, acoustical and thermal properties Crystalline matters with periodically arranged atoms found wide applications in modern science and technology. To facilitate the design of new materials and the advancement of existing ones, accurate and efficient models without relying too much on known inputs for predicting the functionalities are essential. Here, we propose an analytical approach for such a purpose, with only the knowledge of the structural chemistry of crystals. Based on the electrostatic interaction between periodically arranged atoms, the 1st, 2nd and 3rd derivatives of interatomic potential, respectively, enable a prediction of ten kinds in total of mechanical, acoustical and thermal properties. Over a thousand measurements are collected from ∼500 literatures, this results in the symmetric mean percentage error (SMPE) within ±25% and the symmetric mean absolute percentage error (SMAPE) ranging from 22%∼74% across all properties predicted, which further enables a revelation of bond characteristics as the most important but implicit origin for functionalities. Thermal ; Engineering physics ; Chemistry ; Polymer science ; Statistical physics ; Physical chemistry ; Physics ; Materials science ; Thermodynamics Machine Learning in Materials Science ; Thermography and Photoacoustic Techniques ; Advanced Thermoelectric Materials and Devices
Authors: Yanwei Wang | Qi Jia | Ge Gao | Ying Zhang | Lei Zhang | Shun Lu | Ling Fang
Source: Energies (article, 2024-11-02)
Field: Materials Science — Materials Chemistry

Theoretical Advances in MBenes for Hydrogen Evolution Electrocatalysis Two-dimensional transition metal borides (MBenes) have emerged as promising electrocatalysts for hydrogen evolution reactions (HERs), attracting significant research interest due to theoretical computations that enhance the understanding and optimization of their performance. This review begins with a comprehensive summary of HER mechanisms, followed by an in-depth examination of the geometric and electronic properties of MBenes. Subsequently, this review explores MBene-based electrocatalysts for HERs, employing free-energy diagrams and an electronic structure analysis to assess both the intrinsic catalytic activity of MBenes and the theoretical performance of single-atom modified MBenes. Finally, the prospects and challenges associated with MBenes are discussed, providing valuable insights to guide future research in this area. Overall, this topic holds significant relevance for researchers in the HER field, and this review aims to deliver theoretical insights for the optimal design of advanced MBene electrocatalysts. Electrocatalyst ; Nanotechnology ; Relevance (law) ; Field (mathematics) ; Computer science ; Biochemical engineering ; Management science ; Materials science ; Engineering ; Chemistry ; Political science ; Physical chemistry MXene and MAX Phase Materials ; Electrocatalysts for Energy Conversion ; Advanced Photocatalysis Techniques
Authors: Peter C. Sherrell | Mairis Iesalnieks | Yemima Ehrnst | Amgad R. Rezk | Andris Šutka
Source: Advanced Energy and Sustainability Research (article, 2024-04-24)
Field: Chemistry — Electrochemistry

Electrocatalysis for Green(er) Chemistry: Limitations and Opportunities with Traditional and Emerging Characterization Methods for Tangible Societal Impact The world is facing grand challenges in energy security, environmental pollution, and sustainable use (and re‐use) of resources. Electrochemical processes, incorporating electrosynthesis, electrochemical catalysis, and electrochemical energy storage devices, provide pathways to address these challenges via green chemistry. However, the applicability of electrochemical processes for these systems is limited by the required energy input, the “electrons” in electrochemistry. Electrocatalysis as a subset of electrochemistry is set to underpin many of the United Nations Sustainable Development Goals, including “Affordable and Clean Energy” through the production of future fuels and abatement of carbon emissions; “Responsible Consumption and Production” through recycling and degradation of waste; and “Climate Action” through CO 2 (and other greenhouse gas) remediation. The rise of green photovoltaic power has lowered the carbon cost of these electrons, making electrocatalysis an even more viable, green(er), chemical conversion pathway. This perspective highlights the need for comprehensive understanding of catalyst structure via in situ and operando analysis to complement device design considerations. The challenges faced by the field of electrocatalysis in data reporting, elimination of electrochemical artifacts, catalyst stability, and scaling to industrial relevance, along with opportunities, emerging tools, are discussed with a view to achieve the maximum ‘potential’ of electrocatalysis. Electrocatalyst ; Nanotechnology ; Environmental science ; Electrochemical energy conversion ; Greenhouse gas ; Biochemical engineering ; Environmental economics ; Chemistry ; Electrochemistry ; Materials science ; Engineering Electrochemical Analysis and Applications ; CO2 Reduction Techniques and Catalysts ; Electrocatalysts for Energy Conversion
Authors: Samaa H. Al-Sultani | Ali Al‐Shathr | Bashir Y. Al-Zaidi
Source: Reactions (review, 2024-11-13)
Field: Materials Science — Materials Chemistry

Aromatics Alkylated with Olefins Utilizing Zeolites as Heterogeneous Catalysts: A Review The alkylation reaction of aromatic compounds gains considerable attention because of its wide application in bulk and fine chemical production. Aromatics alkylated with olefins is a well-known process, particularly for linear alkylbenzene, phenyloctanes, and heptyltoluene production. As octane boosters and precursors for various petrochemical and bulk chemical products, a wide range of alkylated compounds are in high demand. Numerous unique structures have been proposed in addition to the usual zeolites (Y and beta) utilized in alkylation procedures. The inevitable deactivation of industrial catalysts over time on stream, which is followed by a decrease in catalytic activity and product selectivity, is one of their disadvantages. Therefore, careful consideration of catalyst deactivation regarding the setup and functioning of the process of catalysis is necessary. Although a lot of work has been carried out to date to prevent coke and increase catalyst lifespan, deactivation of the catalyst is still unavoidable. Coke deposition can lead to catalyst deactivation in industrial catalytic processes by obstructing pores and/or covering acid sites. It is very desirable to regenerate inactive catalysts in order to remove the coke and restore catalytic activity at the same time. Depending on the kind of catalyst, the deactivation processes, and the regeneration settings, each regeneration approach has pros and cons. In this comprehensive study, the focus was on discussing the reaction mechanism of 1-octene isomerization and toluene alkylation as an example of isomerization and alkylation reactions that occur simultaneously, shedding light in detail on the catalysts used for this type of complex reaction, taking into account the challenges facing the catalyst deactivation and reactivation procedures. Alkylation ; Catalysis ; Zeolite ; Chemical engineering ; Chemistry ; Organic chemistry ; Materials science ; Engineering Polyoxometalates: Synthesis and Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Chemical Synthesis and Reactions