Hasil untuk "Inorganic chemistry"

Dipanjan Sen, Harikrishnan Ravichandran, Safdar Imam et al.

Abstract Two-dimensional (2D) semiconductors are promising for next-generation field-effect transistors (FETs), but their integration into complementary-metal-oxide-semiconductors (CMOS) logic is hindered by improper threshold voltages ( $${V}_{{th}}$$ V t h ), leading to excessive power consumption. While past efforts have focused on improving gate electrostatics and near-ideal subthreshold swing ( $${SS}$$ S S ), systematic $${V}_{{th}}$$ V t h engineering in 2D FETs remains unexplored. Here, we investigate high-κ van der Waals (vdW) dielectrics including metal oxyhalides such as LaOBr, BiOBr, and BiOCl, and bimetallic thiophosphates such as LiInP2S6 (LIPS), LiInP2Se6 (LIPSe) and CuInP2S6 (CIPS), and demonstrate that bimetallic thiophosphates enable programmable and non-volatile $${V}_{{th}}$$ V t h tuning in both n-type monolayer MoS2 and p-type bilayer WSe2 FETs. Leveraging ion-mediated $${V}_{{th}}$$ V t h tuning, we realize 2D CMOS inverters with nearly three orders of magnitude reduction in static power while maintaining high switching speed. Combining experiments with industry-compatible SPICE modeling, we identify an optimal $${V}_{{th}}$$ V t h window that minimizes power with negligible delay overhead, enabling built-in power gating and improved power–performance–area metrics without additional sleep transistors.

Thorben Prein, Elton Pan, Janik Jehkul et al.

Inorganic synthesis planning currently relies primarily on heuristic approaches or machine-learning models trained on limited datasets, which constrains its generality. We demonstrate that language models, without task-specific fine-tuning, can recall synthesis conditions. Off-the-shelf models, such as GPT-4.1, Gemini 2.0 Flash and Llama 4 Maverick, achieve a Top-1 precursor-prediction accuracy of up to 53.8 % and a Top-5 performance of 66.1 % on a held-out set of 1,000 reactions. They also predict calcination and sintering temperatures with mean absolute errors below 126 °C, matching specialized regression methods. Ensembling these language models further enhances predictive accuracy and reduces inference cost per prediction by up to 70 %. We subsequently employ language models to generate 28,548 synthetic reaction recipes, which we combine with literature-mined examples to pretrain a transformer-based model, SyntMTE. After fine-tuning on the combined dataset, SyntMTE reduces mean-absolute error in sintering temperature prediction to 73 °C and in calcination temperature to 98 °C. This strategy improves models by up to 8.7 % compared with baselines trained exclusively on experimental data. Finally, in a case study on Li7La3Zr2O12 solid-state electrolytes, we demonstrate that SyntMTE reproduces the experimentally observed dopant-dependent sintering trends. Our hybrid workflow enables scalable, data-efficient inorganic synthesis planning.

Ting Liang, Ke Xu, Eric Lindgren et al.

While machine-learned interatomic potentials offer near-quantum-mechanical accuracy for atomistic simulations, many are material-specific or computationally intensive, limiting their broader use. Here we introduce NEP89, a foundation model based on neuroevolution potential architecture, delivering empirical-potential-like speed and high accuracy across 89 elements. A compact yet comprehensive training dataset covering inorganic and organic materials was curated through descriptor-space subsampling and iterative refinement across multiple datasets. NEP89 achieves competitive accuracy compared to representative foundation models while being three to four orders of magnitude more computationally efficient, enabling previously impractical large-scale atomistic simulations of inorganic and organic systems. In addition to its out-of-the-box applicability to diverse scenarios, including million-atom-scale compression of compositionally complex alloys, ion diffusion in solid-state electrolytes and water, rocksalt dissolution, methane combustion, and protein-ligand dynamics, NEP89 also supports fine-tuning for rapid adaptation to user-specific applications, such as mechanical, thermal, structural, and spectral properties of two-dimensional materials, metallic glasses, and organic crystals.

Nimchik Alexey, Pulatov Golibjon, Yusupov Farkhod et al.

This study was conducted to check the possibility of hydrogen sulfide as a material to produce sodium sulphide. It is a harmful substance that is released during production in many industrial production processes. In laboratory and semi-industrial conditions, the possibility of producing hydrogen sulfide using associated acid gases from hydrocarbon production as raw materials has been established. The resulting purified hydrogen sulfide, absorbed by a solution of sodium hydroxide, is a promising raw material in the production of sodium sulfide. The experiments on the production of sodium sulfide from natural gas processing waste, which contains hydrogen sulfide, showed the promise of using the proposed method. A new method and technology for the production of sodium sulfide has been developed, while the cost of the resulting product has been reduced due to the available local cheap raw materials, widely used in the chemical and mining industries and the simplification of the technological scheme and equipment used. Due to the developed method for the production of Na2S, it is possible to utilize a large number of waste gases from hydrocarbon production, as a result of which both environmental problems of the regions are solved, and it is also possible to obtain a product with great economic profitability.

Roberto Nisticò, Hicham Idriss, Luciano Carlos et al.

To celebrate the 10th anniversary of the journal <i>Inorganics</i>, the “Inorganic Materials” section launched this Special Issue entitled “10th Anniversary of <i>Inorganics</i>: Inorganic Materials”, which collected 25 interesting papers (i [...]

Yang Han, Ziping Wan, Lu Chen et al.

Large Language Models (LLMs) have significantly transformed our daily life and established a new paradigm in natural language processing (NLP). However, the predominant pretraining of LLMs on extensive web-based texts remains insufficient for advanced scientific discovery, particularly in chemistry. The scarcity of specialized chemistry data, coupled with the complexity of multi-modal data such as 2D graph, 3D structure and spectrum, present distinct challenges. Although several studies have reviewed Pretrained Language Models (PLMs) in chemistry, there is a conspicuous absence of a systematic survey specifically focused on chemistry-oriented LLMs. In this paper, we outline methodologies for incorporating domain-specific chemistry knowledge and multi-modal information into LLMs, we also conceptualize chemistry LLMs as agents using chemistry tools and investigate their potential to accelerate scientific research. Additionally, we conclude the existing benchmarks to evaluate chemistry ability of LLMs. Finally, we critically examine the current challenges and identify promising directions for future research. Through this comprehensive survey, we aim to assist researchers in staying at the forefront of developments in chemistry LLMs and to inspire innovative applications in the field.

Jorge Alberto Cortes Ortega, Jacobo Hernández-Montelongo, Rosaura Hernández-Montelongo et al.

Adsorption is one of the most crucial processes in water treatment today. It offers a low-cost solution that does not require specialized equipment or state-of-the-art technology while efficiently removing dissolved contaminants, including heavy metals. This process allows for the utilization of natural or artificial adsorbents or a combination of both. In this context, polymeric materials play a fundamental role, as they enable the development of adsorbent materials using biopolymers and synthetic polymers. The latter can be used multiple times and can absorb large amounts of water per gram of polymer. This paper focuses on utilizing adsorption through hydrogels composed of poly(acrylamide-co-itaconic acid) for removing Cu²⁺ ions dissolved in aqueous media in a semi-continuous process. The synthesized hydrogels were first immersed in 0.1 M NaOH aqueous solutions, enabling OH⁻ ions to enter the gel matrix and incorporate into the polymer surface. Consequently, the copper ions were recovered as Cu(OH)₂ on the surface of the hydrogel rather than within it, allowing the solid precipitates to be easily separated by decantation. Remarkably, the hydrogels demonstrated an impressive 98% removal efficiency of the ions from the solution in unstirred conditions at 30 °C within 48 h. A subsequent study involved a serial process, demonstrating the hydrogels’ reusability for up to eight cycles while maintaining their Cu2+ ion recovery capacity above 80%. Additionally, these hydrogels showcased their capability to remove Cu²⁺ ions even from media with ion concentrations below 100 ppm.

Miguel Suffo-Pino, Miguel Ángel Cauqui-López, Celia Pérez-Muñoz et al.

This study focuses on developing hydroxyapatite synthesized from a CaCO₃-rich byproduct of sugar beet processing called Carbocal^® using a hydrothermal reactor. The purpose of this biomaterial is to enhance the osteoinductivity of implantable surfaces and serve as a bone filler, providing a sustainable and economically more affordable alternative. This research involved compositional analysis and micro- and macrostructural physicochemical characterization, complemented with bioactivity and live/dead assays. The biphasic nature of the Carbocal^®-derived sample was significant within the context of the bioactivity concept previously proposed in the literature. The bioactivity of the biomaterial was demonstrated through a viability test, where the cell growth was nearly equivalent to that of the positive control. For comparison purposes, the same tests were conducted with two additional samples: hydroxyapatite obtained from CaCO₃ and commercial hydroxyapatite. The resulting product of this process is biocompatible and possesses properties similar to natural hydroxyapatite. Consequently, this biomaterial shows potential as a scaffold in tissue engineering and as an adhesive filler to promote bone regeneration within the context of the circular bioeconomy in the geographical area proposed.

Hongmin Su, Yang Zhou, Tao Huang et al.

Medi-MOF-1 is a highly porous Metal-Organic framework (MOF) constructed from Zn(II) and curcumin. The obtained crystal was characterized using powder X-ray diffraction (PXRD) and scanning electron microscopy (SEM). A micrometer-sized crystal with similar morphology was successfully obtained using the solvothermal method. Thanks to its high surface area, good stability, and abound pores, the as-synthesized medi-MOF-1 could be used as a functional porous material to adsorb different gases (H₂, CO₂, CH₄, and N₂) and iodine (I₂). The activated sample exhibited a high I₂ adsorption ability of 1.936 g g^–1 at room temperature via vapor diffusion. Meanwhile, the adsorbed I₂ could be released slowly in ethanol, confirming the potential application for I₂ adsorption.

Dmitry A. Zamyatin, Elizaveta A. Pankrushina, Sergey V. Streltsov et al.

Here, we report results of the investigation of the lattice dynamics of the sylvanite mineral AuAgTe₄ in a wide temperature and pressure range by Raman spectroscopy, together with the first-principle calculations. At ambient pressure, the experimental spectrum agrees well with the calculation data. The temperature behavior of the phonon self-energies (frequencies and linewidths) are described by an anharmonic mechanism and imply negligible contributions of electron–phonon interaction at low temperatures. A structural phase transition was recorded in the pressure range of 4–6 GPa, which is in accordance with theoretical predictions. At higher pressures, evidence of local structural disorder was found that made it possible to experimentally observe the spectrum of the density of vibrational states of AuAgTe₄, which becomes superconducting under pressure.

Shaohua Fu, Jianwei Ding, Haifeng Lv et al.

The coherent many-body interaction at the organic-inorganic interface can give rise to intriguing hybrid excitons that combine the advantages of the Wannier-Mott and Frenkel excitons simultaneously. Unlike the 2D inorganic heterostructures that suffer from moment mismatch, the hybrid excitons formed at the organic-inorganic interface have a momentum-direct nature, which have yet to be explored. Here, we report hybrid excitons at the copper phthalocyanine/molybdenum diselenide (CuPc/MoSe2) interface with strong molecular orientation dependence using low-temperature photoluminescence spectroscopy. The new emission peaks observed in the CuPc/MoSe2 heterostructure indicate the formation of interfacial hybrid excitons. The density functional theory (DFT) calculation confirms the strong hybridization between the lowest unoccupied molecular orbital (LUMO) of CuPc and the conduction band minimum (CBM) of MoSe2, suggesting that the hybrid excitons consist of electrons extended in both layers and holes confined in individual layers. The temperature-dependent measurements show that the hybrid excitons can gain the signatures of the Frenkel excitons of CuPc and the Wannier-Mott excitons of MoSe2 simultaneously. The out-of-plane molecular orientation is used to tailor the interfacial hybrid exciton states. Our results reveal the hybrid excitons at the CuPc/MoSe2 interface with tunability by molecular orientation, which suggests that the emerging organic-inorganic heterostructure can be a promising platform for many-body exciton physics.

Hideaki Tokuyama, Ryosuke Hamaguchi

A TiO₂ nanoparticle-loaded polymer fiber web was developed as a functional material with the ability to adsorb and photo-catalytically degrade organic pollutants in aquatic media. A linear copolymer of <i>N</i>-isopropylacrylamide (primary component) and <i>N</i>-methylol acrylamide (poly(NIPA-<i>co</i>-NMA)) was prepared, and composite fibers were fabricated by electrospinning a methanol suspension containing the copolymer and commercially available TiO₂ nanoparticles. The crosslinking of the polymer via the formation of methylene bridges between NMA units was accomplished by heating, and the fiber morphology was analyzed by electron microscopy. 4-Isopropylphenol generated by the degradation of bisphenol A—one of the endocrine-disrupting chemicals—was used as the model organic pollutant. As poly(NIPA) is a thermosensitive polymer that undergoes hydrophilic/hydrophobic transition in water, the temperature-dependence of the adsorption and photocatalytic degradation of 4-isopropylphenol was investigated. The degradation rate was analyzed using a pseudo-first-order kinetic model to obtain the apparent reaction rate constant, <i>k</i>_app. The enhancement of the photocatalytic degradation rate owing to the adsorption of 4-isopropylphenol onto thermosensitive poly(NIPA)-based fibers is discussed in terms of the ratio of the <i>k</i>_app of the composite fiber to that of unsupported TiO₂ nanoparticles. Based on the results, an eco-friendly wastewater treatment process involving periodically alternated adsorption and photocatalytic degradation is proposed.

Gabriel Partl, Marcus Rauter, Lukas Fliri et al.

3-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-Perfluorooctyl)-1-vinylimidazolium chloride [2126844–17–3], a strong fluorosurfactant with remarkably high solubility in water, was expediently converted into the respective doubly NHC-complexed silver salt with nitrate as counter ion in quantitative yield. Due to its vinyl substituents, [bis(3-(1<i>H</i>,1<i>H</i>,2<i>H</i>,2<i>H</i>-perfluorooctyl)-1-vinylimidazol-2-ylidene)silver(I)] nitrate, <b>Ag(FNHC)₂NO₃</b>, represents a polymerizable <i>N</i>-heterocyclic carbene transfer reagent, thus potentially offering simple and robust access to coordination polymers with crosslinking metal bridges. The compound was characterized by infrared and NMR spectroscopy, mass spectrometry as well as elemental analysis, and supplemented by X-ray single-crystal structure determination. It crystallizes in the monoclinic crystal system in the space group <i>P</i>2₁/c. With 173.3°, the geometry of the Ag-carbene bridge deviates slightly from linearity. The disordered perfluoroalkyl side chains exhibit a helical conformation.

Leila Kafi-Ahmadi, Shahin Khademinia, Ahmad Poursattar Marjani et al.

Abstract Cr2O3 nanoparticles were prepared using Zingiber officinal extract which were used as an efficient and reusable catalyst in the practical synthesis of polysubstituted imidazoles by means of a convenient reaction of aromatic aldehydes with ammonium acetate and benzil under microwave irradiation and H2O as solvent. The structure of the compounds was studied by IR and 1H-NMR spectrum. The most important benefits of this process are operational simplicity, reasonable reaction times, and excellent yield of products. The results show that the optimal conditions for the formation of imidazole derivatives are as follow: power of 400 W, reaction time of 4–9 min, H2O as a solvent, and 15 mmol of catalyst amount.

Marat R. Agliullin, Roman E. Yakovenko, Yury G. Kolyagin et al.

The formation of silicoaluminophosphate gels using boehmite, Al isopropoxide, and di-n-propylamine as a template of silicoaluminophosphate gels as well as their subsequent crystallization into SAPO-11 molecular sieves was studied in detail using X-ray fluorescence spectroscopy (XRF), powder X-ray diffraction (XRD), Raman spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and N₂ adsorption–desorption methods. The effect of the chemical and phase composition of silicoaluminophosphate gels on the physicochemical properties of SAPO-11 molecular sieves was shown. The secondary structural units that the AEL lattice is composed of were found to be formed at the initial stage of preparation involving aluminum isopropoxide. Several approaches to control their morphology and secondary porous structure are also proposed.

Okin Song, Dongjoon Rhee, Jihyun Kim et al.

Abstract Inkjet printing is a cost-effective and scalable way to assemble colloidal materials into desired patterns in a vacuum- and lithography-free manner. Two-dimensional (2D) nanosheets are a promising material category for printed electronics because of their compatibility with solution processing for stable ink formulations as well as a wide range of electronic types from metal, semiconductor to insulator. Furthermore, their dangling bond-free surface enables atomically thin, electronically-active thin films with van der Waals contacts which significantly reduce the junction resistance. Here, we demonstrate all inkjet-printed thin-film transistors consisting of electrochemically exfoliated graphene, MoS2, and HfO2 as metallic electrodes, a semiconducting channel, and a high-k dielectric layer, respectively. In particular, the HfO2 dielectric layer is prepared via two-step; electrochemical exfoliation of semiconducting HfS2 followed by a thermal oxidation process to overcome the incompatibility of electrochemical exfoliation with insulating crystals. Consequently, all inkjet-printed 2D nanosheets with various electronic types enable high-performance, thin-film transistors which demonstrate field-effect mobilities and current on/off ratios of ~10 cm2 V−1 s−1 and >105, respectively, at low operating voltage.

Esubalew Kasaw Gebeyehu, Xiaofeng Sui, Biruk Fentahun Adamu et al.

The use of hydrogel in tissue engineering is not entirely new. In the last six decades, researchers have used hydrogel to develop artificial organs and tissue for the diagnosis of real-life problems and research purposes. Trial and error dominated the first forty years of tissue generation. Nowadays, biomaterials research is constantly progressing in the direction of new materials with expanded capabilities to better meet the current needs. Knowing the biological phenomenon at the interaction among materials and the human body has promoted the development of smart bio-inert and bio-active polymeric materials or devices as a result of vigorous and consistent research. Hydrogels can be tailored to contain properties such as softness, porosity, adequate strength, biodegradability, and a suitable surface for adhesion; they are ideal for use as a scaffold to provide support for cellular attachment and control tissue shapes. Perhaps electrical conductivity in hydrogel polymers promotes the interaction of electrical signals among artificial neurons and simulates the physiological microenvironment of electro-active tissues. This paper presents a review of the current state-of-the-art related to the complete process of conductive hydrogel manufacturing for tissue engineering from cellulosic materials. The essential properties required by hydrogel for electro-active-tissue regeneration are explored after a short overview of hydrogel classification and manufacturing methods. To prepare hydrogel from cellulose, the base material, cellulose, is first synthesized from plant fibers or generated from bacteria, fungi, or animals. The natural chemistry of cellulose and its derivatives in the fabrication of hydrogels is briefly discussed. Thereafter, the current scenario and latest developments of cellulose-based conductive hydrogels for tissue engineering are reviewed with an illustration from the literature. Finally, the pro and cons of conductive hydrogels for tissue engineering are indicated.

José J. N. Segoviano-Garfias, Gabriela A. Zanor, Fidel Ávila-Ramos

Manganese is an abundant element that plays critical roles and is at the reaction center of several enzymes. In order to promote an understanding of the behavior of manganese(II) ion with several aliphatic ligands, in this work, the stability and spectral behavior of the complexes with manganese(II) and ethylenediamine, 1,3-propanediamine or 1,4-butanediamine were explored. A spectrophotometric study of its speciation in methanol was performed at 293 K. The formation constants obtained for these systems were: manganese(II)-ethylenediamine log β₁₁₀ = 3.98 and log β₁₂₀ = 7.51; for the manganese(II)-1,3-propanediamine log β₁₁₀ = 5.08 and log β₁₂₀ = 8.66; and for manganese(II)-1,4-butanediamine log β₁₁₀ = 4.36 and log β₁₂₀ = 8.46. These results were obtained by fitting the experimental spectrophotometric data using the HypSpec software. The complexes reported in this study show a spectral pattern that could be related to a chelate effect in which the molar absorbance is not directly related to the increase in the carbon chain of the ligands.

H. M. Cuppen, A. Fredon, T. Lamberts et al.

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst. Especially, saturated, hydrogen-rich molecules are formed through surface chemistry. Astrochemical models have developed over the decades to understand the molecular processes in the interstellar medium, taking into account grain surface chemistry. However, essential input information for gas-grain models, such as binding energies of molecules to the surface, have been derived experimentally only for a handful of species, leaving hundreds of species with highly uncertain estimates. Moreover, some fundamental processes are not well enough constrained to implement these into the models. The proceedings gives three examples how computational chemistry techniques can help answer fundamental questions regarding grain surface chemistry.

Nelly López-Valdez, Marcela Rojas-Lemus, Teresa I. Fortoul

Lung cancer has the highest death rates. Aerosol drug delivery has been used for other lung diseases. The use of inhaled vanadium (V) as an option for lung cancer treatment is explored. Four groups of mice were studied: (1) Saline inhalation alone, (2) Single intraperitoneal (i.p.) dose of urethane, (3) V nebulization twice a week (Wk) for 8 Wk, and (4) A single dose of urethane and V nebulization for 8 Wk. Mice were sacrificed at the end of the experiment. Number and size of tumors, PCNA (proliferating cell nuclear antigen) and TUNEL (terminal deoxynucleotidyl tranferase dUTP nick-end labeling) immunohistochemistry were evaluated and compared within groups. Results: The size and number of tumors decreased in mice exposed to V-urethane and the TUNEL increased in this group; differences in the PCNA were not observed. Conclusions: Aerosol V delivery increased apoptosis and possibly the growth arrest of the tumors with no respiratory clinical changes in the mice.