jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Boyu Wu | Shengen Zhang | Mingtian Huang | Shengyang Zhang | Bo Liu | Bolin Zhang
Source: Physical Chemistry Chemical Physics (article, 2024-01-01)
Field: Materials Science — Materials Chemistry

Theoretical insight into H<sub>2</sub>O impact on V<sub>2</sub>O<sub>5</sub>/TiO<sub>2</sub> catalysts for selective catalytic reduction of NO<sub><i>x</i></sub> H<sub>2</sub>O in flue gas causes the deactivation of V<sub>2</sub>O<sub>5</sub>/TiO<sub>2</sub> catalysts for selective catalytic reduction (SCR) of NO<sub><i>x</i></sub> with NH<sub>3</sub> at low temperatures. Developing water resistance requires understanding the theoretical mechanism of H<sub>2</sub>O impact on the catalysts. The aim of this work was to clarify the adsorption process of H<sub>2</sub>O and the deactivation mechanism induced by H<sub>2</sub>O through density functional theory (DFT). The process of H<sub>2</sub>O adsorption was studied based on a modeled V<sub>2</sub>O<sub>5</sub>/TiO<sub>2</sub> catalyst surface. It was found that H<sub>2</sub>O had a strong interaction with exposed titanium atoms. Water adsorption on the catalyst surface significantly alters the electronic structure of VO<sub><i>x</i></sub> sites, transforming Lewis acid sites into Brønsted acid sites. Exposed titanium sites contribute to the decrease of Lewis acidity <i>via</i> adsorbed water. <i>Ab initio</i> thermodynamic calculations show that H<sub>2</sub>O adsorption on V<sub>2</sub>O<sub>5</sub>/TiO<sub>2</sub> is stable at low coverage but less favorable at high coverage. Adsorption of NH<sub>3</sub> is the most critical step for the SCR of NO<sub><i>x</i></sub>, and the adsorption of H<sub>2</sub>O can hinder this process. The H<sub>2</sub>O coverage below 15% of adsorption sites could enhance the NH<sub>3</sub> adsorption rate and have a limited effect on the acidity, while higher coverage impeded the adsorption ability of VO<sub><i>x</i></sub> sites. This work provided electron-scale insight into the adsorption impact of H<sub>2</sub>O on the surface of V<sub>2</sub>O<sub>5</sub>/TiO<sub>2</sub> catalysts, presented thermodynamic analysis of the adsorption of H<sub>2</sub>O and NH<sub>3</sub>, paving the way for the exploration of V<sub>2</sub>O<sub>5</sub>/TiO<sub>2</sub> catalysts with improved water resistance. Catalysis ; Selective catalytic reduction ; Reduction (mathematics) ; Chemistry ; Physics ; Materials science ; Mathematics Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Gas Sensing Nanomaterials and Sensors
Authors: Rosendo Valero | Ángel Morales‐García | Francesc Illas
Source: The Journal of Physical Chemistry C (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Estimating Nonradiative Excited-State Lifetimes in Photoactive Semiconducting Nanostructures The time evolution of the exciton generated by light adsorption in a photocatalyst is an important feature that can be approached from full nonadiabatic molecular dynamics simulations. Here, a crucial parameter is the nonradiative recombination rate between the hole and the electron that form the exciton. In the present work, we explore the performance of a Fermi's golden rule-based approach on predicting the recombination rate in a set of photoactive titania nanostructures, relying solely on the coupling of the ground and first excited state. In this scheme the analysis of the first excited state is carried out by invoking Kasha's rule thus avoiding computationally expensive nonadiabatic molecular dynamics simulations and resulting in an affordable estimate of the recombination rate. Our results show that, compared to previous ones from nonadiabatic molecular dynamics simulations, semiquantitative recombination rates can be predicted for the smaller titania nanostructures, and qualitative values are obtained from the larger ones. The present scheme is expected to be useful in the field of computational heterogeneous photocatalysis whenever a complex and computationally expensive full nonadiabatic molecular dynamics cannot be carried out. Excited state ; Molecular dynamics ; Exciton ; Fermi's golden rule ; Recombination ; Coupling (piping) ; Chemical physics ; Physics ; Chemistry ; Molecular physics ; Statistical physics ; Materials science ; Atomic physics ; Fermi Gamma-ray Space Telescope ; Quantum mechanics Quantum Dots Synthesis And Properties ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Zhiying Zhang | Shengming Ma | Shisheng Zheng | Zhiwei Nie | Bingxu Wang | Kai Lei | Shunning Li | Feng Pan
Source: National Science Open (article, 2024-02-01)
Field: Materials Science — Materials Chemistry

Semantic knowledge graph as a companion for catalyst recommendation <p indent="0mm">Our ability to perceive the correlation of different substances in the world is one of the key aspects of human intelligence. The passing of this faculty to artificial intelligence (AI) represents arguably one of the long-standing challenges in the application of AI to scientific problems. To meet this challenge in the burgeoning field of AI for chemistry, we may adopt the paradigm of knowledge graph. Herein, focusing on catalytic chemical reactions, we have developed a semantic knowledge graph framework based on both structured and unstructured data, the latter of which are extracted from the text of 220,000 articles on catalysts for organic molecules. The framework captures the latent knowledge of reactant-catalyst-product relationships and can therefore provide accurate recommendation on potential catalysts for targeted reaction, which especially facilitates the research involving large molecules. This study presents a viable pathway towards the implementation of literature-based data management in a catalyst recommendation platform. Computer science ; Knowledge graph ; Graph ; Semantic memory ; Information retrieval ; Natural language processing ; Psychology ; Theoretical computer science ; Cognition ; Neuroscience Machine Learning in Materials Science ; Advanced Graph Neural Networks ; Topic Modeling
Authors: Xinliang Feng | Yiran Ma | Tian Huang | Shenghong Liu | Lixin Liu | Erjuan Guo | Kailang Liu | Yuan Li | Xing Zhou | Huiqiao Li | Tianyou Zhai
Source: InfoScience. (article, 2024-08-27)
Field: Materials Science — Materials Chemistry

Wafer‐scale single‐crystal two‐dimensional materials for integrated optoelectronics Abstract Since the pioneering research on graphene, two‐dimensional (2D) materials have been considered as the most promising candidates to continue advancing Moore's Law, and an emerging material family, which has bred a lot of novel functional applications beyond the Si‐based integrated circuit. Unfortunately, abundant challenges in the synthesis of wafer‐scale single‐crystal (WSSC) 2D materials and their on‐chip integration technology severely hinder their commercialization road. Over the past few years, significant technique breakthroughs of WSSC 2D materials have been increasingly achieved, accordingly a comprehensive review and critical evaluation of these new advances are pressingly required. In this review article, the outstanding research progress on the synthesis of WSSC 2D materials and 2D material‐based on‐chip integration technology, including 2D materials integration, nanopatterning, electrode integration, and dielectric integration, are summarized in detail. Then, the major application prospect of different types of WSSC 2D materials in optoelectronics is discussed. Finally, a critical assessment of these advancements is given, as well as the potential challenges and opportunities in the foreseeable future. Wafer ; Materials science ; Optoelectronics ; Wafer-scale integration ; Scale (ratio) ; Nanotechnology ; Engineering physics ; Engineering ; Physics 2D Materials and Applications ; ZnO doping and properties ; Perovskite Materials and Applications
Authors: Temple Okah Arikpo | Michael O. Odey | Daniel C. Agurokpon | Daniel G. Malu | Alpha O. Gulack | Terkumbur E. Gber
Source: Heliyon (article, 2024-09-27)
Field: Materials Science — Materials Chemistry

Catalytic engineering of transition metal (TM: Ni, Pd, Pt)-coordinated Ge-doped graphitic carbon nitride (Ge@g-c3n4) nanostructures for petroleum hydrocarbon separation: An outlook from theoretical calculations The extraction, processing, and utilization of petroleum often results in the release of diverse hydrocarbon pollutants into the environment, leading to severe ecological and health implications. Herein, the adsorption and separation of ethane (EAN), ethene (EEN), ethyne (EYN), and benzene (BZN) fractions of paraffin, olefin, acetylene, and aromatic petroleum hydrocarbons were investigated via the catalytically engineered nickel group transition metals; nickel (Ni), palladium (Pd), and platinum (Pt). These transition metals were coordinated on Germanium-doped graphitic carbon nitride (Ge@g-C<sub>3</sub>N<sub>4</sub>) nanostructures, and the behavior of the systems was studied through Kohn-Sham density functional theory (KS-DFT) with the B3LYP-D3(BJ)/Def2-SVP computational method. The adsorption of petroleum hydrocarbons decreased in the order Ge_Ni@C<sub>3</sub>N<sub>4</sub> > Ge_Pd@C<sub>3</sub>N<sub>4</sub> > Ge_Pt@C<sub>3</sub>N<sub>4></sub>Ge_Pt@C<sub>3</sub>N<sub>4</sub>. These results showed that the coordination of Ni, Pd, and Pt within Ge@C<sub>3</sub>N<sub>4</sub> improved the separation of petroleum hydrocarbons. Graphitic carbon nitride ; Transition metal ; Catalysis ; Materials science ; Doping ; Hydrocarbon ; Nanostructure ; Carbon fibers ; Nitride ; Chemical engineering ; Metal ; Germanium ; Nanotechnology ; Metallurgy ; Chemistry ; Silicon ; Optoelectronics ; Composite material ; Organic chemistry ; Layer (electronics) ; Photocatalysis ; Engineering Catalytic Processes in Materials Science ; Semiconductor materials and devices ; Advanced Photocatalysis Techniques
Authors: Dabing Luo | Peng Zhou | Xiaowei Lv | Panpan Sun | Xiaohua Sun | Hewei Zhao
Source: Nano Research (article, 2024-12-16)
Field: Materials Science — Polymers and Plastics

<i>In</i> <i>situ</i> polymerization of poly(3,4-ethylenedioxythiophene) protective layer towards stable zinc anode Aqueous zinc-ion devices are considered promising candidates for energy storage due to their high safety, low cost and relatively high energy density. However, the dendrite growth, hydrogen evolution reaction (HER) and corrosion of the zinc anode significantly limit the development of Zn-ion devices. Here, an inexpensive poly(3,4-ethylenedioxythiophene) (PEDOT) protective layer was constructed <i>in</i> <i>situ</i> on the Zn surface using electro-polymerization to suppress dendrite growth and side reactions, thereby enhancing the reversibility of Zn. Experimental and theoretical calculations revealed that this hydrophilic protective layer promotes the desolvation process of hydrated Zn<sup>2+</sup> and facilitates the transport of zinc ions, thus improving the thermodynamic and kinetic properties of Zn<sup>2+</sup> deposition and inhibiting interfacial side reactions. Consequently, the optimized PEDOT@Zn symmetric battery exhibited a cycling stability exceeding 1250 h at 0.5 mA·cm<sup>−2</sup> and 0.25 mAh·cm<sup>−2</sup>, with a significantly reduced overpotential (from 91.8 to 35 mV). With the assistance of the PEDOT protective layer, the PEDOT@Zn//Cu battery maintained approximately 99.5% Coulombic efficiency after 450 cycles. <i>Ex-situ</i> scanning electron microscopy (SEM) and <i>in</i> <i>situ</i> optical microscopy characterizations further confirmed that the PEDOT protective layer can effectively suppress the growth of zinc dendrites. Additionally, the Zn-ion capacitors assembled by the PEDOT@Zn and activated carbon also demonstrated outstanding cycling stability. In situ ; Anode ; Zinc ; Poly(3,4-ethylenedioxythiophene) ; Layer (electronics) ; Polymerization ; Materials science ; In situ polymerization ; Chemical engineering ; Polymer chemistry ; Nanotechnology ; Chemistry ; Polymer ; Electrode ; Composite material ; PEDOT:PSS ; Organic chemistry ; Metallurgy ; Physical chemistry ; Engineering Conducting polymers and applications
Authors: Yishan Jiang | Ying Xu | Qichao Zhang | Xin Zhao | Xiao Feng | Xinbo Wang | Guojun Ma
Source: Preprints.org (preprint, 2024-01-16)
Field: Materials Science — Materials Chemistry

Templated Synthesis of Cu&lt;sub&gt;2&lt;/sub&gt;S Hollow Structures for Highly Active Ozone Decomposition Nowadays, it is highly desired to develop highly active and humidity resistive ozone decomposition catalyst to eliminate the ozone contaminant, one of the primary pollutants in air. In this work, a series of Cu2S hollow structured materials are rapidly synthesized using different structured Cu2O templates. The Cu2S from porous Cu2O shows the highest ozone catalytic decomposition efficiency of &amp;gt;95% to 400 ppm ozone with a weight hourly space velocity of 480,000 cm3g-1h-1 in dry air. Importantly, the conversion still keeps &amp;gt;85% in a high relative humidity of 90%. The mechanism is explored by diffusive reflectance infrared spectroscopy which shows the decomposition intermediate of O22-, and the X-ray photoelectron spectroscopy reveals the dual active site of both Cu and S. All these results show the effective decomposition of ozone by Cu2S especially in harsh environments, promising for active ozone elimination. Ozone ; Decomposition ; X-ray photoelectron spectroscopy ; Space velocity ; Catalysis ; Relative humidity ; Chemistry ; Materials science ; Chemical engineering ; Meteorology ; Organic chemistry ; Selectivity ; Physics Catalytic Processes in Materials Science ; Copper-based nanomaterials and applications ; Gas Sensing Nanomaterials and Sensors
Authors: Mahsa Karimi | Samahe Sadjadi | Hassan Arabi | Naeimeh Bahri‐Laleh | Albert Poater
Source: Applied Organometallic Chemistry (article, 2024-08-29)
Field: Materials Science — Materials Chemistry

Design and Synthesis of a Novel Catalytic System Based on Pd Supported on Alumina Extrudates for Hydrotreating of PAO Lubricants ABSTRACT The development of hydrogenation processes for polyalphaolefin (PAO) lubricants, which hold commercialization potential, is a challenging endeavor. Here, we synthesized and characterized rod‐shaped γ‐alumina supported Pd catalyst for PAO hydrofinishing, comparing it with γ‐alumina supported Ni catalyst. Results indicated that Pd/Al 2 O 3 catalyst efficiently promoted PAO hydrofinishing, whereas Ni‐based catalyst exhibited lower activity. Optimization of reaction variables using the one‐factor‐at‐a‐time method revealed that hydrogenated polyalphaolefin could be achieved with a 90% yield using a 5 wt.% catalyst, a hydrogen pressure of 12 bar, at 130°C after 7 h. The superior performance of the fabricated catalysts, coupled with the use of rod‐shaped alumina suitable for large‐scale hydrogenation reactors, suggests the versatility of the process for potential commercialization. Additionally, the higher performance of Pd/alumina compared to Ni/alumina catalyst was computationally assessed at the molecular level using DFT methods. Hydrodesulfurization ; Chemistry ; Catalysis ; Extrusion ; Chemical engineering ; Organic chemistry ; Metallurgy Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Nanomaterials for catalytic reactions
Authors: Laeth Hussain | Praveen Praveen | Sreerench Ragavu | Shilpa Pahwa | Alok Pal Jain | R J Anandhi | K S Praveena
Source: E3S Web of Conferences (article, 2024-01-01)
Field: Materials Science — General Materials Science

The Development of Composites Materials: From Conventional to Innovative Uses This paper explores the evolution, development, and application of composite substances from conventional methodologies to their innovative uses throughout numerous sectors. Composite materials, known for their strength, versatility, and resilience, have seen substantial advances, especially with the incorporation of nanotechnologies and hybrid fiber reinforcements. By means of analyzing exclusive matrix substances, reinforcement sorts, and fabrication techniques, this study highlights the transition from traditional composites to advanced metallic matrix nanocomposites (MMNCS) and fiber-reinforced polymers (FRPS). Special interest is given to the demanding situations associated with manufacturing, together with uniform dispersion of nanoparticles and damage-free machining of fiber composites. Moreover, the paper discusses the environmental impact that specialize in sustainable options like natural fiber reinforcements. Through comprehensive critiques and case studies, this research objectives to offer a holistic information of the cutting-edge state and future potential of composite materials in improving industrial purposes even as addressing environmental concerns. Composite material ; Materials science ; Development (topology) ; Mathematics ; Mathematical analysis Material Properties and Applications ; Polymer Nanocomposites and Properties ; Additive Manufacturing and 3D Printing Technologies
Authors: Mikail Olam
Source: Materials Science (article, 2024-09-28)
Field: Chemistry — Spectroscopy

Characterization of Carbons Produced from Gelidium Corneum and Adsorption of Crystal Violet Due to high production costs, the production of activated carbon from waste has attracted a lot of attention recently. In this study, gelidium corneum (GC) was carbonized at 800 °C for 90 min. Its carbonization yield, adsorption capacity, and physical and chemical properties were investigated. Ultraviolet-visible spectroscopy (UV), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), energy-dispersive X-ray spectroscopy (EDX), scanning electron microscopy (SEM), proximate analysis and ultimate analysis were performed. According to XRD analysis, the structure of GC is semi-crystalline, but the crystalline structure increases after carbonization. The carbonization yield of GC was about 39%. According to SEM, UV and XRD analysis, the carbonization process supported crystallinity and the formation of micropore/mesopore structures. The crystal violet (CV) removal and adsorption capacity were 96 % and 9.63 mg/g at an initial dye concentration of 50 mg/L, 30 °C, adsorbent dosage of 5 g/L, constant stirring speed of 200 rpm and equilibration time of 60 min, respectively. The carbonized gelidium corneum (cGC) can be used as a suitable adsorbent for the removal of dyes from aqueous solutions. It can also be an alternative product to commercial products because of its high adsorption capacity and cost-effectiveness. Crystal violet ; Adsorption ; Structural material ; Materials science ; Stratum corneum ; Solid mechanics ; Crystal (programming language) ; Characterization (materials science) ; Chemical engineering ; Nanotechnology ; Organic chemistry ; Composite material ; Chemistry ; Biology ; Computer science ; Microbiology Adsorption, diffusion, and thermodynamic properties of materials ; X-ray Diffraction in Crystallography ; Pigment Synthesis and Properties
Authors: Mirali Jahangirzadeh Varjovi | Sergio Tosoni
Source: The Journal of Physical Chemistry C (article, 2024-12-08)
Field: Materials Science — Materials Chemistry

DFT Investigation of <i>X</i><sub>55</sub> (X = Ni, Pd, and Pt) Clusters on Ultrathin Supported MgO Films: Evidence of Oxygen Spillover and Relevance for Catalytic Model Studies The adsorption of <i>X</i> <sub>55</sub> (X = Ni, Pd, and Pt) nanoclusters is simulated by using first-principles methods on MgO(100) and on a MgO monolayer supported on Ag(100), considering the presence of interfacial oxygen. On both the free-standing MgO surface and MgO/Ag, all clusters exhibit robust adhesion and negative charge transfer. <i>Ab initio</i> molecular dynamics calculations at 200 K demonstrate the stability of the <i>X</i> <sub>55</sub> nanoparticles on the MgO/Ag support. The presence of oxygen segregated at the MgO-Ag interface significantly stabilizes the adsorbed <i>X</i> <sub>55</sub> clusters, particularly Ni<sub>55</sub>, and induces electron withdrawal. Thermodynamically favorable reverse oxygen spillover from the interface to the adsorbed particles occurs for Ni, Pd, and Pt, altering the particles' charge polarity. Simulation of higher oxygen loading at the surface results in spontaneous spillover, with some oxygen atoms segregating back at the MgO/Ag interface, which can thus act as a buffer during oxidation processes on the metal nanoparticles. Our computational results, which provide detailed insights into the adsorption of <i>X</i> <sub>55</sub> nanoclusters on various supports, efficiently present a wide range of scenarios and hypotheses, serving as realistic models for experimental studies. Catalysis ; Relevance (law) ; Oxygen ; Materials science ; Spillover effect ; Crystallography ; Chemistry ; Political science ; Economics Magnesium Oxide Properties and Applications ; Magnetic and transport properties of perovskites and related materials ; Catalytic Processes in Materials Science
Authors: Naoto Kawaguchi | Kiyou Shibata | Teruyasu Mizoguchi
Source: Scientific Data (article, 2024-11-18)
Field: Materials Science — Materials Chemistry

Band structure database of layered intercalation compounds with various intercalant atoms and layered hosts Here we provide a database comprising electronic band structures of 9,004 layered intercalation compounds, where atoms are intercalated into a host layered compound with different intercalant atoms, along with 468 structures related to the layered host compounds. Additionally, we provide properties derived from the electronic states such as band gap as well as stability-related properties like formation energies. Direct comparison of the band structures before and after intercalation is generally challenging due to changes in their space group and k-path. However, in this study, we developed new k-paths consistent with the host materials, allowing for the direct comparison of band structures before and after intercalation. This enables direct and quantitative discussion of the band structure changes induced by the intercalations and provides a valuable database for intercalant-driven band engineering. Layered intercalation compounds are widely used in many fields, including superconductivity and energy applications, and understanding of electronic structures is necessary. The feature of our database holds promises for the development of layered compounds with enhanced functionalities through database utilization. Intercalation (chemistry) ; Band gap ; Electronic band structure ; Electronic structure ; Materials science ; Chemical physics ; Superconductivity ; Crystallography ; Chemistry ; Condensed matter physics ; Computational chemistry ; Optoelectronics ; Physics ; Inorganic chemistry Machine Learning in Materials Science ; Inorganic Chemistry and Materials ; 2D Materials and Applications