jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Shuna Yang | Weichen Zhu | Linbin Zhu | Xue Ma | Tongan Yan | Nengcui Gu | Youshi Lan | Yi Huang | Mingyuan Yuan | Minman Tong
Source: ACS Applied Materials & Interfaces (article, 2022-12-13)
Field: Materials Science — Materials Chemistry

Multi-Scale Computer-Aided Design of Covalent Organic Frameworks for CO<sub>2</sub> Capture in Wet Flue Gas Discovery of remarkable porous materials for CO<sub>2</sub> capture from wet flue gas is of great significance to reduce the CO<sub>2</sub> emissions, but elucidating the most critical structure features for boosting CO<sub>2</sub> capture capabilities remains a great challenge. Here, machine-learning-assisted Monte Carlo computational screening on 516 experimental covalent organic frameworks (COFs) identifies the superior secondary building units (SBUs) for wet flue gas separation using COFs, which are tetraphenylporphyrin units for boosting CO<sub>2</sub> adsorption uptake and functional groups for boosting CO<sub>2</sub>/N<sub>2</sub> selectivity. Accordingly, 1233 COFs are assembled using the identified superior SBUs. Density functional theory calculation analysis on frontier orbitals, electrostatic potential, and binding energy reveals the influencing mechanism of the SBUs on the wet flue gas separation performance. The "electron-donating-induced vdW interaction" effect is discovered to construct the better-performing COFs, which can achieve high CO<sub>2</sub> uptake of 4.4 mmol·g<sup>-1</sup> with CO<sub>2</sub>/N<sub>2</sub> selectivity of 104.8. Meanwhile, the "electron-withdrawing-induced vdW + electrostatic coupling interaction" effect is unearthed to construct the better-performing COFs with superior CO<sub>2</sub>/N<sub>2</sub> selectivity, which can reach 277.6 with CO<sub>2</sub> uptake of 2.2 mmol·g<sup>-1</sup>; in this case, H<sub>2</sub>O plays a positive contribution in improving CO<sub>2</sub>/N<sub>2</sub> selectivity. This work provides useful guidelines for designing optimized two-dimensional-COF adsorbents for wet flue gas separation. Flue gas ; SBus ; Density functional theory ; Selectivity ; Covalent bond ; Adsorption ; Materials science ; Boosting (machine learning) ; Nanotechnology ; Chemical engineering ; Computer science ; Chemistry ; Computational chemistry ; Organic chemistry ; Metal-organic framework ; Machine learning ; Catalysis Covalent Organic Framework Applications ; Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies
Authors: Agus Paul Setiawan Kaban | Wahyu Mayangsari | Moch. Syaiful Anwar | Ahmad Maksum | Rini Riastuti | Taufik Aditiyawarman | Johny Wahyuadi Soedarsono
Source: Materials Today Proceedings (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Experimental and modelling waste rice husk ash as a novel green corrosion inhibitor under acidic environment The ubiquitous role of green corrosion inhibitors and their adsorption nature unveils deeper insight into forming inhibitor-metal binding complexes. This work studied mild steel’s corrosion and mitigation behaviors under HCl 1 M solution with the newly waste rice husks inhibitor at the 298 K temperature. The liquid smoke (LS) inhibitor is synthesized and prepared from the waste rice husks with the help of the Pyrometallurgy process. The anti-corrosion performance was evaluated using Electrochemical Impedance Spectroscopy (EIS), Raman Spectroscopy, Scanning Electronic Microscopy and Machine Learning. Moreover, the time to corrosion method is considered to predict inhibitor duration at their respective concentration. Total Phenolic Content (TPC) advanced characterization was used to determine the amount of phenolic ligand’s molecule to donate its electron to 3d orbital of Fe. The inhibition efficiency stood at 97.73% of 80 ppm solution with approximate inhibition effectiveness for 17 days. The Raman Spectroscopy results show that LS comprises phenolic, cellulose, and complex heterocyclic functional groups. The latter becomes the key factor influencing the strength of inhibitors’ adsorption. The Raman Shift at approximately 3500–4000, 3000, 1800–2000, 800–1000 nm correlated to the presence of –OH, cellulose, C=O, and complex molecules. Furthermore, the experimental and modelling results are in good agreement. The Multicollinear Matrix shows a strong correlation between impedance and Bode phase angle. This work can be used as practical guidance to analyze and evaluate the effectiveness of inhibitors using intelligence systems and laboratory activities. Corrosion ; Dielectric spectroscopy ; Corrosion inhibitor ; Raman spectroscopy ; Materials science ; Husk ; Cellulose ; Scanning electron microscope ; Chemical engineering ; Adsorption ; Chemistry ; Nuclear chemistry ; Electrochemistry ; Metallurgy ; Composite material ; Organic chemistry ; Physical chemistry Corrosion Behavior and Inhibition ; Material Properties and Failure Mechanisms ; Concrete Corrosion and Durability
Authors: Mengying Le | Bingjie Hu | Meiying Wu | Huazhang Guo | Liang Wang
Source: Molecules (article, 2022-08-07)
Field: Materials Science — Materials Chemistry

Construction of Co,N-Coordinated Carbon Dots for Efficient Oxygen Reduction Reaction For the sake of the oxygen reduction reaction (ORR) catalytic performance, carbon dots (CDs) doped with metal atoms have accelerated their local electron flow for the past few years. However, the influence of CDs doped with metal atoms on binding sites and formation mechanisms is still uncertain. Herein, Co,N-doped CDs were facilely prepared by the low-temperature polymerization-solvent extraction strategy from EDTA-Co. The influence of Co doping on the catalytic performance of Co-CDs was explored, mainly in the following aspects: first, the pyridinic N atom content of Co-CDs significantly increased from 4.2 to 11.27 at% compared with the CDs, which indicates that the Co element in the precursor is advantageous in forming more pyridinic-N-active sites for boosting the ORR performance. Second, Co-CDs are uniformly distributed on the surface of carbon black (CB) to form Co-CDs@CB by the facile hydrothermal route, which can expose more active sites than the aggregation status. Third, the highest graphite N content of Co-CDs@CB was found, by limiting the current density of the catalyst towards the ORR. Composite nanomaterials formed by Co and CB are also used as air electrodes to manufacture high-performance zinc-air batteries. The battery has good cycle stability and realizes stable charges and discharges under different current densities. The outstanding catalytic activity of Co-CDs@CB is attributed to the Co,N synergistic effect induced by Co doping, which pioneer a new metal doping mechanism for gaining high-performance electrocatalysts. Catalysis ; Metal ; Doping ; Carbon fibers ; Oxygen ; Chemistry ; Chemical engineering ; Materials science ; Limiting current ; Carbon black ; Inorganic chemistry ; Electrochemistry ; Composite number ; Electrode ; Organic chemistry ; Physical chemistry Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Atsushi Ishikawa
Source: Scientific Reports (article, 2022-07-08)
Field: Materials Science — Materials Chemistry

Heterogeneous catalyst design by generative adversarial network and first-principles based microkinetics Microkinetic analysis based on density functional theory (DFT) was combined with a generative adversarial network (GAN) to enable the artificial proposal of heterogeneous catalysts based on the DFT-calculated dataset. The approach was applied to the NH<sub>3</sub> formation reaction on Rh-Ru alloy surfaces as an example. The NH<sub>3</sub> formation turnover frequency (TOF) was calculated by DFT-based microkinetics. Six elementary reactions, namely, N<sub>2</sub> dissociation, H<sub>2</sub> dissociation, NH<sub>x</sub> (x = 1-3) formation, and NH<sub>3</sub> desorption, were explicitly considered, and their reaction energies were evaluated by DFT calculations. Based on the TOF values and atomic compositions, new alloy surfaces were generated using the GAN. This approach successfully generated the surfaces that were not included in the initial dataset but exhibited higher TOF values. The N<sub>2</sub> dissociation reaction was more exothermic for the generated surfaces, leading to higher TOF. The present study demonstrates that the automatic improvement of catalyst materials is possible using DFT calculations and GAN sample generation. Adversarial system ; Generative grammar ; Generative adversarial network ; Computer science ; Artificial intelligence ; Deep learning Machine Learning in Materials Science ; Advanced Memory and Neural Computing ; Ferroelectric and Negative Capacitance Devices
Authors: Zhang Yihang
Source: Frontiers in Energy Research (article, 2022-09-20)
Field: Materials Science — Polymers and Plastics

Application of water-soluble polymer inhibitor in metal corrosion protection: Progress and challenges The use of corrosion inhibitors can effectively avoid the corrosion of metals and alloys, but the conventional organic/inorganic corrosion inhibitors have certain toxic and side effects and environmental pollution problems (including some expensive toxic reagents and catalysts), prompting researchers to turn their attention to the research of water-soluble polymer corrosion inhibitors with green environment friendly and low pollution. This paper reviews the action mechanism of polymer inhibitors, the research status of natural polymer inhibitors (chitosan-based inhibitors, cellulose and its derivatives inhibitors, other carbohydrate inhibitors, protein inhibitors) and synthetic polymer inhibitors (epoxy resin inhibitors, polyethylene glycol inhibitors, conductive polymer inhibitors), The purpose is to provide some reference for the development of eco-friendly metal coatings. Corrosion ; Polymer ; Environmentally friendly ; Corrosion inhibitor ; Materials science ; Epoxy ; Chemistry ; Organic chemistry Polymer composites and self-healing ; Corrosion Behavior and Inhibition ; Epoxy Resin Curing Processes
Authors: Shoma Mukai | Yusuke Yamada
Source: Knowledge (article, 2022-12-27)
Field: Chemistry — Organic Chemistry

Catalyst Recycling in the Suzuki Coupling Reaction: Toward a Greener Synthesis in the Pharmaceutical Industry The Suzuki coupling is a transition metal-catalyzed, cross-coupling carbon–carbon (C–C) bond forming reaction between organic boron compounds and organic halides. As an operationally simple and versatilely applicable procedure, the Suzuki coupling reaction has found immense applications in drug discovery and development in the pharmaceutical industry. Recently, the topic of catalyst recycling has undergone intensive investigations with ever-growing interest in eco-friendly and sustainable synthesis. To recapitulate the latest progress in catalyst recycling in the Suzuki coupling reaction, this invited paper reviews key principles, benefits, challenges, and cutting-edge applications of recyclable catalysts for green synthesis of industrially valuable bioactive molecules. This review paper also discusses how artificial intelligence (AI) could further advance green synthesis of pharmaceutical products. Catalysis ; Organic synthesis ; Coupling reaction ; Suzuki reaction ; Halide ; Green chemistry ; Combinatorial chemistry ; Nanotechnology ; Chemistry ; Organic chemistry ; Business ; Biochemical engineering ; Materials science ; Engineering ; Reaction mechanism ; Palladium Catalytic Cross-Coupling Reactions ; Innovative Microfluidic and Catalytic Techniques Innovation ; Click Chemistry and Applications
Authors: James Chapman | Nir Goldman | Brandon C. Wood
Source: npj Computational Materials (article, 2022-03-11)
Field: Materials Science — Materials Chemistry

Efficient and universal characterization of atomic structures through a topological graph order parameter Abstract A graph-based order parameter, based on the topology of the graph itself, is introduced for the characterization of atomistic structures. The order parameter is universal to any material/chemical system and is transferable to all structural geometries. Four sets of data are used to validate both the generalizability and accuracy of the algorithm: (1) liquid lithium configurations spanning up to 300 GPa, (2) condensed phases of carbon along with nanotubes and buckyballs at ambient and high temperature, (3) a diverse set of aluminum configurations including surfaces, compressed and expanded lattices, point defects, grain boundaries, liquids, nanoparticles, all at nonzero temperatures, and (4) eleven niobium oxide crystal phases generated with ab initio molecular dynamics. We compare our proposed method to existing, state-of-the-art methods for the cases of aluminum and niobium oxide. Our order parameter uniquely classifies every configuration and outperforms all studied existing methods, opening the door for its use in a multitude of complex application spaces that can require fine structure-level characterization of atomistic graphs. Characterization (materials science) ; Template ; Materials science ; Graph ; Topology (electrical circuits) ; Computer science ; Nanotechnology ; Mathematics ; Theoretical computer science ; Combinatorics Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Surface Chemistry and Catalysis
Authors: Shuo Liu | Chaochao Dun | Junjie Chen | Satyarit Rao | Mihir Shah | Jilun Wei | Kaiwen Chen | Zhengxi Xuan | Eleni A. Kyriakidou | Jeffrey J. Urban | Mark T. Swihart
Source: Angewandte Chemie International Edition (article, 2022-07-01)
Field: Materials Science — Materials Chemistry

A General Route to Flame Aerosol Synthesis and In Situ Functionalization of Mesoporous Silica Mesoporous silica is a versatile material for energy, environmental, and medical applications. Here, for the first time, we report a flame aerosol synthesis method for a class of mesoporous silica with hollow structure and specific surface area exceeding 1000 m<sup>2</sup> g<sup>-1</sup> . We show its superior performance in water purification, as a drug carrier, and in thermal insulation. Moreover, we propose a general route to produce mesoporous nanoshell-supported nanocatalysts by in situ decoration with active nanoclusters, including noble metal (Pt/SiO<sub>2</sub> ), transition metal (Ni/SiO<sub>2</sub> ), metal oxide (CrO<sub>3</sub> /SiO<sub>2</sub> ), and alumina support (Co/Al<sub>2</sub> O<sub>3</sub> ). As a prototypical application, we perform dry reforming of methane using Ni/SiO<sub>2</sub> , achieving constant 97 % CH<sub>4</sub> and CO<sub>2</sub> conversions for more than 200 hours, dramatically outperforming an MCM-41 supported Ni catalyst. This work provides a scalable strategy to produce mesoporous nanoshells and proposes an in situ functionalization mechanism to design and produce flexible catalysts for many reactions. Nanomaterial-based catalyst ; Materials science ; Mesoporous material ; Nanoclusters ; Surface modification ; Nanoshell ; Mesoporous silica ; Catalysis ; Nanotechnology ; Chemical engineering ; Mesoporous organosilica ; Nanoparticle ; Chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; Catalysis and Oxidation Reactions
Authors: Jon Rodriguez-Romero | Idoia Ruiz de Larramendi | Eider Goikolea
Source: Batteries (article, 2022-11-30)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nanostructured Manganese Dioxide for Hybrid Supercapacitor Electrodes Hybrid supercapacitors, as emerging energy storage devices, have gained much attention in recent years due to their high energy density, fast charge/discharge and long cyclabilities. Among the wide range of systems covered by this topic, low cost, environmental friendliness and high power provide MnO2 with great characteristics to be a competitive candidate. The present work reports a hybrid aqueous supercapacitor system using a commercial activated carbon as the negative electrode and a synthesized manganese dioxide as the positive electrode. Two manganese dioxide polymorphs (α-MnO2 and δ-MnO2) were tested in different neutral and basic aqueous electrolytes. In this way, full cell systems that reached an energy density of 15.6 Wh kg−1 at a power density of 1 kW kg−1 were achieved. The electrode–electrolyte combination explored in this study exhibits excellent performance without losing capacity after 5000 charge/discharge cycles, leading to a promising approach towards more sustainable, high-performance energy storage systems. Supercapacitor ; Manganese ; Electrolyte ; Materials science ; Energy storage ; Electrode ; Power density ; Aqueous solution ; Carbon dioxide ; Chemical engineering ; Nanotechnology ; Electrochemistry ; Power (physics) ; Chemistry ; Metallurgy Supercapacitor Materials and Fabrication ; Advanced battery technologies research ; Electrochemical sensors and biosensors
Authors: Cuimei Li | Guangtao Yu | Xiaopeng Shen | Ying Li | Wei Chen
Source: Molecules (article, 2022-08-10)
Field: Materials Science — Materials Chemistry

Theoretical Study on the High HER/OER Electrocatalytic Activities of 2D GeSi, SnSi, and SnGe Monolayers and Further Improvement by Imposing Biaxial Strain or Doping Heteroatoms Under the DFT calculations, two-dimensional (2D) GeSi, SnSi, and SnGe monolayers, considered as the structural analogues of famous graphene, are confirmed to be dynamically, mechanically and thermodynamically stable, and all of them can also possess good conductivity. Furthermore, we systematically investigate their electrocatalytic activities in overall water splitting. The SnSi monolayer can show good HER catalytic activity, while the SnGe monolayer can display remarkable OER catalytic activity. In particular, the GeSi monolayer can even exhibit excellent bifunctional HER/OER electrocatalytic activities. In addition, applying the biaxial strain or doping heteroatoms (especially P atom) can be regarded as the effective strategies to further improve the HER activities of these three 2D monolayers. The doped GeSi and SnSi systems can usually exhibit higher HER activity than the doped SnGe systems. The correlative catalytic mechanisms are also analyzed. This work could open up a new avenue for the development of non-noble-metal-based HER/OER electrocatalysts. Monolayer ; Heteroatom ; Bifunctional ; Materials science ; Doping ; Catalysis ; Noble metal ; Transition metal ; Atom (system on chip) ; Conductivity ; Graphene ; Chemical physics ; Nanotechnology ; Metal ; Chemistry ; Physical chemistry ; Optoelectronics ; Computer science ; Metallurgy ; Organic chemistry Graphene research and applications ; 2D Materials and Applications ; MXene and MAX Phase Materials
Authors: Neha Verma | Vishal Jagota | Arnold C. Alguno | Alimuddin Alimuddin | Manik Rakhra | Pawan Kumar | Betty Nokobi Dugbakie
Source: Journal of Nanomaterials (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Characterization of Fabricated Gold‐Doped ZnO Nanospheres and Their Use as a Photocatalyst in the Degradation of DR‐31 Dye Water contamination is a significant issue in the modern day, caused by the textile dying business, and it has a detrimental impact on living organisms. We report on the manufacture of gold‐doped ZnO nanospheres using a simple heat treatment approach and the use of ZnO nanoparticles as photocatalysts for the degradation of methyl orange dye. To increase this degrading activity, Au was utilised as a modifier, and their temperature quenching effect was noticed. One of the most efficient electron grabbers in the conduction band is Au ion. The novelty of this recent research is that it has found that anatase to rutile phase transformation is promoted, and the highest transformation was achieved by using 1.0% of Au, which proves Au‐doped ZnO‐based nanoparticles are best for this degradation of dyes. The structural, morphological, optical, electrical, and photocatalytic characteristics of the synthesised nanocatalysts were determined. These nanoparticles have a grain size of 45‐75 nm. Photocatalytic activity was investigated using UV‐Vis spectra, and a significant absorption peak of about 482 nm was discovered. With increasing frequency, the dielectric constant and frequency of the produced nanoparticles drop. The kinetic analysis yields a rate constant of 0.0165 min -1 for nanosphere‐like particles. At a concentration of 1% Au, the produced nanoparticles degrade the dye completely in 150 minutes when exposed to UV light. Materials science ; Photocatalysis ; Methyl orange ; Absorbance ; Nanoparticle ; Anatase ; Chemical engineering ; Doping ; Visible spectrum ; Dielectric ; Photodegradation ; Reaction rate constant ; Nanotechnology ; Catalysis ; Optoelectronics ; Kinetics ; Optics ; Organic chemistry ZnO doping and properties ; Copper-based nanomaterials and applications ; Gas Sensing Nanomaterials and Sensors
Authors: Dandan Guo | Shaohua Huang | Yan Zhu
Source: Nanomaterials (review, 2022-05-27)
Field: Materials Science — Materials Chemistry

The Adsorption of Heavy Metal Ions by Poly (Amidoamine) Dendrimer-Functionalized Nanomaterials: A Review Rapid industrialization has resulted in serious heavy metal pollution. The removal of heavy metal ions from solutions is very important for environmental safety and human health. Poly (amidoamine) (PAMAM) dendrimers are artificial macromolecular materials with unique physical and chemical properties. Abundant amide bonds and amino functional groups provide them with a high affinity for heavy metal ions. Herein, PAMAM-functionalized adsorbents are reviewed in terms of different nanomaterial substrates. Approaches in which PAMAM is grafted onto the surfaces of substrates are described in detail. The adsorption isotherms and kinetics of these adsorbents are also discussed. The effects of PAMAM generation, pH, adsorbent dosage, adsorption time, thermodynamics, and ionic strength on adsorption performance are summarized. Adsorption mechanisms and the further functionalization of PAMAM-grafted adsorbents are reviewed. In addition to the positive results, existing problems are also put forward in order to provide a reference for the optimization of PAMAM-grafted adsorbents of heavy metal ions. Adsorption ; Dendrimer ; Poly(amidoamine) ; Metal ions in aqueous solution ; Nanomaterials ; Amidoamine ; Metal ; Materials science ; Surface modification ; Macromolecule ; Chemical engineering ; Chemistry ; Ionic strength ; Inorganic chemistry ; Polymer chemistry ; Organic chemistry ; Nanotechnology ; Aqueous solution ; Physical chemistry Covalent Organic Framework Applications ; Dendrimers and Hyperbranched Polymers ; Adsorption and biosorption for pollutant removal