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Rapid Electronic Transport Channel of Co-P with Mo in a Heterostructure Embedded with P, N Dual Doped Porous Carbon for Electrocatalytic Oxygen and Hydrogen Evolution

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ChemNanoMat 2024年第7期10卷

作者： Dey, Tapan Rajput, Anubha Jhaa, Gaurav Matsagar, Babasahab M. Chen, Norman C.-R Kumar, Nitish Salunkhe, Rahul Wu, Kevin C.-W. Chakraborty, Biswarup Dutta, Saikat Electrochemical Energy & Sensor Research Laboratory Amity Institute of Click Chemistry Research & Studies Amity University Noida India Department of Chemistry Indian Institute of Technology Delhi Hauz Khas New Delhi110016 India Chemical Information Sciences Laboratory Department of Chemistry Pondicherry University Kalapet Pondicherry605014 India Department of Chemical Engineering National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taiwan Materials Research Laboratory Department of Physics Indian Institute of Technology Jammu Jammu India Department of Chemical Engineering and Materials Science Yuan Ze University Taoyuan Chung-Li Taiwan Department of Chemical Engineering Chung Yuan Christian University No. 200 Zhongbei Rd. Zhongli Dist. Taoyuan City320 Taiwan

We developed a molybdenum (Mo)-doped cobalt (Co)-heterostructure embedded on a phosphorous (P) and nitrogen (N) dual-doped porous carbon which exhibits an intrinsic electronic transport channel of Co to Mo and P. The P,Mo,O−Co/PNC/NF (NF=Nickel foam) electrode offers 335 mV overpotential at 10 mA cm−2 in OER as compared with PMA-ZIF67-NC/NF and ZIF67-NC/NF electrode with an overpotential of 357 and 373 mV respectively. Linear sweep voltammetry (LSV) of overall water splitting (OWS) supports that the current density gradually increased at a cell potential of 1.6 V with a maximum of 40 mA with a corresponding cell potential of 1.79 V at a current density of 10 mA cm−2. Density functional theory (DFT) calculations for water adsorption on optimized [111] surface of Co, CoMo, and CoMoP2 with adsorbed H2O and corresponding lattice determine the electron density difference of [111] surface with adsorbed H2O for Eads (eV) 4.23 corresponds to adsorption energy for CoMoP2. XANE-EXAFS spectroscopy of P,Mo,O−Co/PNC at Co K edge and Mo K edge suggests the presence of higher valence of both Cox+ and Mox+ without metallic Co and Mo and Co−P and Mo−P bonds as major structural units due to phosphidation as determined by R-space FT-EXAFS spectra. © 2024 Wiley-VCH GmbH.

关键词： Cobalt

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In situ structural determination of 3d and 5d perovskite oxides under high pressure by synchrotron x-ray diffraction

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Physical Review B 2023年第13期108卷 134106-134106页

作者： Jie Chen Jiaming He Yanyao Zhang Stella Chariton Vitali Prakapenka Kazunari Yamaura Jung-Fu Lin J. B. Goodenough J.-S. Zhou Materials Science and Engineering Program Mechanical Engineering University of Texas at Austin Austin Texas 78712 USA Department of Earth and Planetary Sciences Jackson School of Geosciences The University of Texas at Austin Austin Texas 78712 USA Center for Advanced Radiation Sources The University of Chicago Illinois 60637 USA Research Center for Materials Nanoarchitectonics (MANA) National Institute for Materials Science 1-1 Namiki Tsukuba Ibaraki 305-0044 Japan Graduate School of Chemical Sciences and Engineering Hokkaido University North 10 West 8 Kita-ku Sapporo Hokkaido 060–0810 Japan

In contrast to the Mott transition found in RNiO3 (R= rare earths), the metal-insulator transition temperature in the perovskite NaOsO3 is not sensitive to pressure. The peculiarity may be correlated to how the crystal structure of NaOsO3 responds to high pressure, which has been rarely studied so far. The pressure-induced bond-length shrinking can increase the orbital overlap integral and therefore the electron bandwidth. However, in the orthorhombic perovskite structure, the pressure-induced bending in the bond angle Os-O-Os may compensate for the bandwidth broadening due to the bond-length shrinking in some circumstances. A recent structural study on polycrystalline NaOsO3 indicated that orthorhombic distortion is enlarged under high pressure. But, how the local structure changes under pressure remains unknown. Moreover, a highly unusual phase transition from the orthorhombic phase (Pbnm) to a polar phase (Pbn21) occurs at around 18 GPa [Sereika et al., npj Quantum Mater. 5, 66 (2020)]. Motivated by these concerns, we have done a more comprehensive structural study on NaOsO3 using single-crystal diffraction with synchrotron radiation at high pressures up to 41 GPa. Diffraction patterns over the entire pressure range can be refined well with the Pbnm structural model. Moreover, the refinement results reveal in detail how the local structures change under pressure corresponding to the enhanced orthorhombic distortion from the lattice parameters. We have carried out a systematic study for understanding the pressure effect on the orthorhombic perovskites in the context of the influences of the charge distributions in the ABO3 formula, i.e., A3+B3+O3, A2+B4+O3, and A1+B5+O3 and the B-site cations from the 3d to the 4d and 5d row of elements. To fulfill this purpose, we have revisited two families of 3d perovskites: RCrO3 and RFeO3.

关键词： Phase transitions Crystal structures X-ray diffraction

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Characterization of a thermostable-organic solvent-tolerant lipase from thermotolerant Rhizopus sp. strain PKC12B2 isolated from palm kernel cake

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Case Studies in chemical and Environmental engineering 2024年 9卷

作者： Riyadi, Fatimah Azizah Alam, Md Zahangir Salleh, Md Noor Salleh, Hamzah Mohd Hidayatullah, Ibnu Maulana Hara, Hirofumi Department of Chemical Engineering Faculty of Engineering Universitas Indonesia West Java Depok 16424 Indonesia Bioprocess Engineering Study Program Faculty of Engineering Universitas Indonesia West Java Depok 16424 Indonesia Research Center for Biomass Valorization Universitas Indonesia West Java Depok 16424 Indonesia Bioenvironmental Engineering Research Centre (BERC) Department of Biotechnology Engineering Faculty of Engineering International Islamic University Malaysia Kuala Lumpur 53100 Malaysia Department of Biotechnology Graduate School of Agricultural and Life Sciences The University of Tokyo 1-1-1 Yayoi Bunkyo-ku Tokyo 113-8657 Japan

In this work, a new thermostable and organic solvent-tolerant lipase produced from Rhizopus sp. strain PKC12B2 was characterized to evaluate its activity and stability toward pH, temperature, organic solvents, and surfactants. The catalytic efficiency of the produced enzyme was also analyzed through enzyme kinetics study. Produced lipase exhibits remarkable stability at pH 8.0 to pH 10.0 and shows optimum activity at pH 9.0, demonstrating alkali lipase properties. Lipase has an optimum temperature of 45 °C and possesses significant thermal stability in the temperature range between 45 and 55 °C. Exceptional enzyme stability was also demonstrated in the presence of both polar solvents, such as glycerol, isopropanol and acetone, as well as non-polar solvents, such as cyclohexane and heptane up to 30 % (v/v) solvent concentration, where the enzyme retained more than 80 % activity after 1-h pre-incubation. For methanol, ethanol, and n-octanol, the relative activity of lipase was highly stable in the presence of up to 20 % (v/v) solvent concentration. Na⁺, Zn²⁺, and Fe³⁺ ions significantly stimulate the lipase activity at a final concentration of 10 mM. Lipase also demonstrated stimulatory effects towards a broad concentration range (0.2–1 %) of surfactants Tween 80 and Triton X-100. The Linearized Michaelis-Menten model in the form of Lineweaver-Burk (R² = 0.995) and Hanes-Woolf (R² = 0.996) models was found to successfully display the enzyme kinetics, in which the former generated Km and V_max of 1.965 mM and 4.51 mM/min respectively, while the latter generated Km and V_max of 1.295 mM and 3.389 mM/min, respectively. These new enzyme attributes demonstrate its great potential in biotechnology applications, such as for detergent formulations, biodiesel production and organic synthesis industries. © 2024 The Authors

关键词： Characterization Lipase Rhizopus sp. strain PKC12B2 Thermostable-organic solvent-tolerant enzyme

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Optimal Planning of Hybrid Energy Storage Systems using Curtailed Renewable Energy through Deep Reinforcement Learning

arXiv

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arXiv 2022年

作者： Kang, Dongju Kang, Doeun Hwangbo, Sumin Niaz, Haider Lee, Won Bo Liu, J. Jay Na, Jonggeol School of Chemical and Biological Engineering Seoul National University Gwanak-ro 1 Gwanak-gu Seoul08826 Korea Republic of Department of Chemical Engineering and Materials Science Ewha Womans University Seoul03760 Korea Republic of Graduate Program in System Health Science and Engineering Ewha Womans University Seoul03760 Korea Republic of Department of Chemical Engineering Pukyong National University Busan48513 Korea Republic of

Energy management systems (EMS) are becoming increasingly important in order to utilize the continuously growing curtailed renewable energy. Promising energy storage systems (ESS), such as batteries and green hydrogen should be employed to maximize the efficiency of energy stakeholders. However, optimal decision-making, i.e., planning the leveraging between different strategies, is confronted with the complexity and uncertainties of large-scale problems. Here, we propose a sophisticated deep reinforcement learning (DRL) methodology with a policy-based algorithm to realize the real-time optimal ESS planning under the curtailed renewable energy uncertainty. A quantitative performance comparison proved that the DRL agent outperforms the scenario-based stochastic optimization (SO) algorithm, even with a wide action and observation space. Owing to the uncertainty rejection capability of the DRL, we could confirm a robust performance, under a large uncertainty of the curtailed renewable energy, with a maximizing net profit and stable system. Action-mapping was performed for visually assessing the action taken by the DRL agent according to the state. The corresponding results confirmed that the DRL agent learns the way like what a human expert would do, suggesting reliable application of the proposed methodology. Copyright © 2022, The Authors. All rights reserved.

关键词： Reinforcement learning

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Exotic Magnetism in Perovskite KOsO3

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Physical Review Letters 2024年第15期132卷 156701-156701页

作者： Jie Chen Hongze Li Javier Gainza Angel Muñoz Jose A. Alonso Jue Liu Yu-Sheng Chen Alexei A. Belik Kazunari Yamaura Jiaming He Xinyu Li John B. Goodenough J.-S. Zhou Materials Science and Engineering program Mechanical Engineering University of Texas at Austin Austin Texas 78712 USA Instituto de Ciencia de Materiales de Madrid CSIC Cantoblanco E-28049 Madrid Spain Universidad Carlos III Avenida Universidad 30 E-28911 Leganés-Madrid Spain Neutron Scattering Division Oak Ridge National Laboratory Oak Ridge Tennessee 37830 USA NSF’s ChemMatCARS The University of Chicago Chicago Illinois 60437 USA Research Center for Materials Nanoarchitectonics (MANA) National Institute for Materials Science Namiki 1-1 Tsukuba Ibaraki 305-0044 Japan Graduate School of Chemical Sciences and Engineering Hokkaido University North 10 West 8 Kita-ku Sapporo Hokkaido 060-0810 Japan

A new perovskite KOsO3 has been stabilized under high-pressure and high-temperature conditions. It is cubic at 500 K (Pm−3m) and undergoes subsequent phase transitions to tetragonal at 320 K (P4/mmm) and rhombohedral (R−3m) at 230 K as shown from refining synchrotron x-ray powder diffraction (SXRD) data. The larger orbital overlap integral and the extended wave function of 5d electrons in the perovskite KOsO3 allow to explore physics from the regime where Mott and Hund’s rule couplings dominate to the state where the multiple interactions are on equal footing. We demonstrate an exotic magnetic ordering phase found by neutron powder diffraction along with physical properties via a suite of measurements including magnetic and transport properties, differential scanning calorimetry, and specific heat, which provide comprehensive information for a system at the crossover from localized to itinerant electronic behavior.

关键词： Magnetic interactions Magnetic order Antiferromagnets Density functional theory First-principles calculations Neutron diffraction Sintering

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Magnetically separable silica-chitosan hybrids for efficient phosphate adsorption in aqueous solution

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Case Studies in chemical and Environmental engineering 2025年 11卷

作者： Nuryono, Nuryono Sukamto, Sukamto Kunarti, Eko Sri Krisbiantoro, Philip Anggo Wan Abdullah, Wan Nazwanie Kamiya, Yuichi Department of Chemistry Faculty of Mathematics and Natural Sciences Universitas Gadjah Mada Bulaksumur Yogyakarta 55281 Indonesia of Life Science Hokkaido University Kita 10 Nishi 8 Kita-ku Sapporo 060-0810 Japan International Graduate Program of Molecular Science and Technology National Taiwan University No. 1 Sec. 4 Roosevelt Road Taipei 10617 Taiwan Molecular Science and Technology Program Taiwan International Graduate Program Academia Sinica Taipei 11529 Taiwan Department of Chemical Engineering College of Engineering National Taiwan University Taipei 10617 Taiwan School of Chemical Science Universiti Sains Malaysia Gelugor Penang 11800 Malaysia Faculty of Environmental Earth Science Hokkaido University Nishi 5 Kita 10 Kita-ku Sapporo 060-0810 Japan

In the present study, magnetic silica-chitosan hybrid (NMP@SiO2/CPTMS/Chi) was synthesized via a convenient and green sol-gel technique under room temperature, and the material was used as a highly efficient magnetic ... 详细信息

In the present study, magnetic silica-chitosan hybrid (NMP@SiO₂/CPTMS/Chi) was synthesized via a convenient and green sol-gel technique under room temperature, and the material was used as a highly efficient magnetic adsorbent for the removal of phosphate ions in water. While the magnetic properties of NMP from iron enable the material to be quickly separated via magnetic separation, the abundant active sites from the chitosan made the hybrid exhibit high adsorption capacity for phosphate ions. At pH 6, the removal of phosphate ions followed the pseudo-second-order (PSO) kinetic model with the adsorption rate constant (k₂) of 5.9 × 10^-3 mg g⁻¹ min⁻¹ and obeyed the Langmuir isotherm model with a maximum adsorption capacity (q_max) of 15.06 mg g⁻¹, outperforming most of the previously reported adsorbents. Stability tests and derivative thermogravimetry (DTG) analysis demonstrated that NMP@SiO₂/CPTMS/Chi remained stable even under strongly acidic conditions and possessed high thermal stability, respectively. The synergistic combination of high adsorption capacity, acid stability, thermal stability, and facile magnetic separation renders NMP@SiO₂/CPTMS/Chi a promising adsorbent for wastewater treatment and environmental remediation. Overall, this innovative material represents a significant advancement in phosphate removal, offering a sustainable and effective solution to address the global challenge of water pollution and protect aquatic ecosystems. © 2025 The Authors

关键词： Adsorption Chitosan Magnetic material Phosphate Silica Sol-gel

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Oxygen Carrier Derived from Ferric Sludge for chemical Looping Combustion of Msw Syngas: Waste Derived Material Performance and Carbon Footprint Assessment

SSRN

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SSRN 2023年

作者： Yang, Chat How Joewin Koh Liu, Guicai Chan, Wei Ping Zhao, Ya Liu, Wen Lim, Teik Thye Lisak, Grzegorz Residues and Resource Reclamation Centre Nanyang Environment and Water Research Institute Nanyang Technological University Singapore637141 Singapore Interdisciplinary Graduate Program Nanyang Technological University 1 Cleantech Loop Cleantech One Singapore637141 Singapore School of Chemistry Chemical Engineering and Biotechnology Nanyang Technological University Singapore637459 Singapore School of Civil and Environmental Engineering Nanyang Technological University Singapore639798 Singapore

The utilization of water treatment sludge (i.e., ferric sludge) was explored as the oxygen carrier (OC) for chemical looping combustion (CLC) of municipal solid waste (MSW) syngas. The performance of ferric sludge (FS) in CLC and simultaneous HCl removal was evaluated in a bench-scale fluidized bed, and was compared with iron ore (IO) as a benchmarked OC. The results show that FS (92%) performed better than IO (82%) in terms of syngas combustion efficiency and FS was able to remove HCl (77% removal efficiency) while IO was unable to remove any HCl. Comparison of reaction temperature reveals that FS performed better at lower CLC temperature between 800 °C and 850 °C. Agglomeration was observed when FS was used in extended CLC cycles. Thus, investigation of using inert a-Al2O3 support together with FS for extended CLC cycles was investigated. Agglomeration and sintering were drastically reduced and good combustion efficiency of 88% for H2 and 74% for CO was attained. Carbon footprint assessment illustrated that FS was superior as a greener material based on global warming potential of 20 and 100 years. Conversion of FS as an OC were characterized with 104.23 and 108.0 kgCO2/t lower than IO for GWP-20 and GWP-100, exhibiting the competitiveness in the usage of waste-derived material in CLC. Hence, FS can be considered as a novel, cost-effective, and greener OC for CLC. The co-utilization of waste-derived material and waste-derived syngas through CLC would be an integrated solution for improved circularity and sustainability. © 2023, The Authors. All rights reserved.

关键词： Chlorine compounds

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Polyelectrolyte nanoparticles derived from durian seed gum modified with chitosan for selective targeting in cancer cells

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International Journal of Biological Macromolecules 2025年 315卷 144625页

作者： Putro, Jindrayani Nyoo Bintang Ilhami, Fasih Cheng, Chih-Chia Imanuela, Keziah Janice Mangindaan, Dave Irawaty, Wenny Rahmawati, Astrid Shimomura, Osamu Ismadji, Suryadi Chemical Engineering Master Program Faculty of Engineering Widya Mandala Surabaya Catholic University Kalijudan 37 Surabaya60114 Indonesia Collaborative Research Center for Sustainable and Zero Waste Industries Jl. Kalijudan 37 East Java Surabaya60114 Indonesia Department of Natural Science Faculty of Mathematics and Natural Science Universitas Negeri Surabaya Surabaya60231 Indonesia Graduate Institute of Applied Science and Technology National Taiwan University of Science and Technology Taipei10607 Taiwan Department of Chemical Engineering Widya Mandala Surabaya Catholic University Kalijudan 37 Surabaya60114 Indonesia Professional Engineer Program Department Faculty of Engineering Bina Nusantara University K.H. Syahdan No. 9 Jakarta11480 Indonesia Waste-Food-Environmental Nexus Research Interest Group Bina Nusantara University K.H. Syahdan No. 9 Jakarta11480 Indonesia Department of Applied Chemistry Osaka Institute of Technology 5-16-1 Omiya Ashahi-ku Osaka535-8585 Japan

The synthesis of natural polysaccharides from durian seed gum-modified chitosan as complex nanoparticles was successfully developed. The complex formation of nanoparticles was confirmed by 1H NMR, indicating the interpenetrating polymer network between the durian seed gum and chitosan. The material's physical properties were analyzed using ZETA potential, SEM, FTIR, swelling assay, and spectrofluorometer. The material showed a pH-responsive behavior as evidenced by the swelling assay, in which the complex nanoparticle has a smaller swelling index in pH 5.5 and 7.4 than pH 2.1. The stability of the material was tested by checking the hydrodynamic diameter, which resulted in the modification of chitosan having higher kinetic stability than the durian seed gum under a diameter smaller than 1 μm. The chitosan-modified durian seed gum's hemolytic activity indicates blood compatibility with 4 % hemolytic activity under high nanoparticle concentration (400 μg/mL). More importantly, the cytotoxicity test of complex nanoparticles showed biocompatibility with NIH/3 T3 cells, whereas complex nanoparticles exhibited high toxicity towards HeLa cells. Moreover, complex nanoparticles showed strong intracellular blue fluorescence with selective activity towards cancer cells. Hence, this newly developed green synthesis of polyelectrolyte nanoparticles derived from durian seed gum modified with chitosan improved selectivity and intracellular fluorescence in tracking cancer cells. © 2025 Elsevier B.V.

关键词： Chitosan

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Generative chemical Transformer: Neural Machine Learning of Molecular Geometric Structures from chemical Language via Attention

arXiv

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arXiv 2021年

作者： Kim, Hyunseung Na, Jonggeol Lee, Won Bo School of Chemical and Biological Engineering Seoul National University Gwanak-ro 1 Gwanak-gu Seoul08826 Korea Republic of Department of Chemical Engineering and Materials Science Graduate Program in System Health Science and Engineering Ewha Womans University Seoul03760 Korea Republic of

Discovering new materials better suited to specific purposes is an important issue in improving the quality of human life. Here, a neural network that creates molecules that meet some desired conditions based on a deep understanding of chemical language is proposed (Generative chemical Transformer, GCT). The attention mechanism in GCT allows a deeper understanding of molecular structures beyond the limitations of chemical language itself which cause semantic discontinuity by paying attention to characters sparsely. It is investigated that the significance of language models for inverse molecular design problems by quantitatively evaluating the quality of the generated molecules. GCT generates highly realistic chemical strings that satisfy both chemical and linguistic grammar rules. Molecules parsed from generated strings simultaneously satisfy the multiple target properties and vary for a single condition set. These advances will contribute to improving the quality of human life by accelerating the process of desired material discovery. Copyright © 2021, The Authors. All rights reserved.

关键词： Molecules

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Analysis of reaction kinetics for thermal degradation of hemp residues

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AIP Conference Proceedings 2022年第1期2681卷

作者： Panuphong Mankeed Thossaporn Onsree Nakorn Tippayawong 1Graduate Program in Energy Engineering Faculty of Engineering Chiang Mai University Chiang Mai Thailand 2Department of Mechanical Engineering Faculty of Engineering Chiang Mai University Chiang Mai Thailand

Hemp is becoming one of the high-value economic crops in Thailand and many countries, in which it is cultivated for specific industrial applications, such as seeds, fibers, and medicinal products. After production processing, hemp hurds or residues obtained were approximately 2/3 w/w of starting raw material. They may be used as a renewable material or fuel via thermo-chemical conversion. Therefore, the objective of this work was to investigate thermo-chemical degradation and kinetic behaviors of hemp residues using thermogravimetry with non-isothermal conditions of 10-50 °C/min heating rates under an inert environment. From the results, it was found that hemp residues appeared to have three zones of thermal decomposition. With devolatilization, the residues were highly decomposed at temperatures between 200 and 400 °C for about 60% w/w of mass loss. By Flynn-Wall-Ozawa (FWO), Kissinger-Akahira-Sunose (KAS), and Kissinger free-model methods, the kinetic parameters were evaluated. The activation energies for the FWO and KAS were found to be an inverse function of conversion fractions, varying from 250 to 370 kJ/mol with the average values of 265.5 and 291.5 kJ/mol, respectively. While, for Kissinger, the activation energy was a constant of 282.3 kJ/mol.

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