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Cover Feature: Mechanistic Insight into Heteroatom Removal from Vacuum Gas Oil Blended with PMMA or PET Waste (ChemSusChem 15/2024)

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ChemSusChem 2024年第15期17卷

作者： Naydu Zambrano David Trueba Idoia Hita Roberto Palos Josune Azkoiti Alazne Gutiérrez Pedro Castaño Multiscale Reaction Engineering KAUST Catalysis Center (KCC) King Abdullah University of Science and Technology (KAUST) Thuwal 23955-6900 Saudi Arabia Department of Chemical Engineering University of the Basque Country UPV/EHU PO Box 644 48080 Bilbao Spain Department of Chemical and Environmental Engineering University of the Basque Country UPV/EHU Plaza Ingeniero Torres Quevedo 1 48013 Bilbao Spain Chemical Engineering Program Physical Science and Engineering (PSE) Division King Abdullah University of Science and Technology

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Theoretical Insights into Co2 Electroreduction on Single and Dual Heteroatom-Doped Diamonds

SSRN

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SSRN 2023年

作者： Injongkol, Yuwanda Zhang, Rui-Qin Montoya, Alejandro Rungrotmongkol, Thanyada Jungsuttiwong, Siriporn Center of Excellence in Biocatalyst and Sustainable Biotechnology Department of Biochemistry Faculty of Science Chulalongkorn University Bangkok10330 Thailand City University of Hong Kong Hong Kong School of Chemical and Biomolecular Engineering The University of Sydney SydneyNSW2006 Australia Program in Bioinformatics and Computational Biology Graduate School Chulalongkorn University Bangkok10330 Thailand Department of Chemistry Faculty of Science Ubon Ratchathani University Ubon Ratchathani34190 Thailand

We employed Periodic Density Functional Theory (DFT) to investigate the catalytic activity of single and double dopant of boron (B), nitrogen (N), and phosphorous (P) anchored on diamond surfaces for the CO2 reduction reaction (CO2RR) by analyzing reaction energy profiles. Our findings show that the double-doped catalyst exhibits lower energy barriers in CO2RR compared to the single dopants. Specifically, when considering BB and NN configurations, there is a thermodynamic preference towards the formation of formic acid (HCOOH) with overpotentials of 0.40 and 0.09 V, respectively. The co-doped catalyst comprising B and N (BN) demonstrates a tendency towards the formation of HCOOH without requiring any applied overpotentials. Notably, BN outperforms other catalysts, occupying the top position on the volcano plot, indicating the lowest limiting potential (UL), remarkable thermal stability, and the ability to suppress the competing hydrogen evolution reaction (HER). This research provides valuable insights into the product differentiation in the electroreduction of CO2. © 2023, The Authors. All rights reserved.

关键词： Density functional theory

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Photo-thermal CO_(2) reduction with methane on group Ⅷ metals:In situ reduced WO_(3) support for enhanced catalytic activity

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Chinese Journal of Catalysis 2021年第11期42卷 1976-1982页

作者： Huimin Liu Xianguang Meng Weiwei Yang Guixia Zhao Dehua He Jinhua Ye School of chemical and environmental engineering Liaoning University of TechnologyJinzhou 121001LiaoningChina International Center for Materials Nanoarchitectonics(WPI-MANA) National Institute for Materials Science(NIMS)1-1 NamikiTsukubaIbaraki 305-0044Japan Innovative Catalysis Program Key Laboratory of Organic Optoelectronics&Molecular Engineering of Ministry of EducationDepartment of ChemistryTsinghua UniversityBeijing 100084China

Photo-thermal CO_(2) reduction with methane(CRM)is beneficial for solar energy harvesting and energy *** search for efficient photo-thermal catalysts is of great ***,we reveal that group Ⅷ metal catalysts supported by optical material WO_(3) are more effective for photo-thermal CRM,giving catalytic activities with visible light assistance that are 1.4-2.4 times higher than that achieved under thermal *** activity enhancement(1.4-2.4 times)was comparable to that achieved with plasmonic-Au-promoted catalysts(1.7 times).Characterization results indicated that WO_(3) was partially reduced to WO_(3-x) in situ under the reductive CRM reaction atmosphere,and that WO_(3-x) rather than WO_(3) enhanced the activities with visible light *** method provides a promising approach for improving the activity of catalysts under light irradiation.

关键词： Tungsten oxide Visible light In situ reduction Photocatalysis CO_(2) reduction

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Numerical calculation based on mass and energy balance of waste incineration in the fixed bed reactor 9

Numerical calculation based on mass and energy balance of wa...

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9th International Seminar on New Paradigm and Innovation of Natural sciences and Its Application, ISNPINSA 2019

作者： Khuriati, A. Purwanto, P. Huboyo, H.S. Sumariyah, S. Suryono, S. Putranto, A.B. Doctorate Program of Environmental Science School of PascaSarjana. Diponegoro University Semarang50241 Indonesia Department of Physics Faculty of Science and Mathematics Diponegoro University Semarang50275 Indonesia Department of Chemical Engineering Faculty of Engineering Diponegoro University Semarang50275 Indonesia Department of Environmental Engineering Faculty of Engineering Diponegoro University Semarang50275 Indonesia Department of Instrumentation Dan Electronics School of Vocational Diponegoro University Semarang50275 Indonesia

To evaluate the waste process incineration, a mass, and energy balance is employed to investigate the waste incineration process in a fixed bed. Thermodynamics equilibrium is implemented to describe the incineration process. The complete combustion is only products CO2, H2O, SO2, ash, and excess O2 considered. The mass balance calculates the total mass flow in and out incinerator. Energy balance includes input heat, evaporating heat, chemical heat, radiation, and convection. The input heat is calculated by considering the heat capacity, temperature, heating value, and total mass flow. Evaporation heat is calculated based on the water content, mass flow of each aqueous, and evaporation hot water flow. The result shows that efficiency energy of waste incinerator up to 79,33%. It means the incinerator is included in the good category. © Published under licence by IOP Publishing Ltd.

关键词： Waste incineration

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Tailoring acid-base properties on metal-free zeolite from Indonesia kaolin to enhance the CO₂ hydrogenation to CH₄

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Case Studies in chemical and Environmental engineering 2024年 10卷

作者： Sholeha, Novia Amalia Dewanto, Bintang Jovita, Stella Nugraha, Reva Edra Taufiq-Yap, Yun Hin Ulfa, Maria Fauzi, Anees Ameera Jalil, Aishah Abdul Bahruji, Hasliza Prasetyoko, Didik College of Vocational Studies Bogor Agricultural University (IPB University) Jalan Kumbang No. 14 Bogor 16151 Indonesia Department of Chemistry Faculty of Science Institut Teknologi Sepuluh Nopember Keputih Sukolilo Surabaya 60111 Indonesia Department of Chemical Engineering Faculty of Engineering Universitas Pembangunan Nasional “Veteran” Jawa Timur Surabaya 60294 Indonesia Department of Chemistry Faculty of Science Universiti Putra Malaysia Serdang Selangor Malaysia Chemistry Education Study Program Faculty of Teacher Training and Education Sebelas Maret University Jl. Ir. Sutami 36A Surakarta 57126 Indonesia Research Center for Biomass and Bioproduct National Research and Innovation Agency (BRIN) Indonesia Department of Chemical Engineering Faculty of Chemical and Energy Engineering Universiti Teknologi Malaysia UTM Skudai Johor Johor Bahru 81310 Malaysia Centre of Hydrogen Energy Institute of Future Energy Universiti Teknologi Malaysia UTM Skudai Johor Johor Bahru 81310 Malaysia Centre of Advanced Material and Energy Science Universiti Brunei Darussalam Jalan Tungku Link BE 1410 Brunei Darussalam

The catalytic thermal conversion of carbon dioxide is essential for carbon capture, storage, and utilization, helping to reduce CO2 emissions and potentially stimulating future economic activities. Zeolite Y, ZSM-5, B... 详细信息

The catalytic thermal conversion of carbon dioxide is essential for carbon capture, storage, and utilization, helping to reduce CO₂ emissions and potentially stimulating future economic activities. Zeolite Y, ZSM-5, BEA, and A were synthesized using the hydrothermal technique from Indonesian kaolin to examine the potential use of zeolite as a catalyst without metal nanoparticles. In the absence of metal, catalytic activity for CO₂ methanation relies solely on textural properties and basicity-acidity. Zeolite Y exhibits the highest CO₂ conversion at 36.64 % and attained 100 % of CH₄ selectivity at 400 °C. The exceptional CO₂ conversion of zeolite Y relies on a high basicity level of 1.02 mmol/g, as shown by CO₂-TPD analysis, and a relatively low acid site concentration of 1.48 mmol/g, as determined by NH₃-TPD analysis. ZSM-5, BEA, and zeolite A, demonstrated CO₂ conversion of 29.85 %, 23.86 %, and 12.15 %, respectively. Stability studies revealed ZSM-5 maintains methane (CH₄) selectivity of 94 %, which is only slightly lowered by 6 % for 30 hours, while zeolite Y achieved 90 % selectivity for 26 hours. The presence of mesopores in zeolite ZSM-5 reduced coke or carbon production, maintaining crystalline framework. © 2024 The Authors

关键词： Basicity Greenhouse carbon dioxide Metal free catalyst Methane Zeolite

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A bioinspired high-modulus mineral hydrogel binder for improving the cycling stability of microsized silicon particle-based lithium-ion battery

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Nano Research 2019年第5期12卷 1121-1127页

作者： Meng Tian Xiao Chen Shengtong Sun Dong Yang Peiyi Wu State Key Laboratory of Molecular Engineering of Polymers Department of Macromolecular ScienceLaboratory for Advanced MaterialsFudan UniversityShanghai 200433China State Key Laboratory for Modification of Chemical Fibers and Polymer Materials College of ChemistryChemical Engineering and BiotechnologyCenter for Advanced Low-dimension MaterialsDonghua UniversityShanghai 201620China

Silicon with high specific capacity is deemed an ideal anode material for lithium ion batteries,which,however suffers from low cycling life due to its dramatic volume ***-soluble polymer binders recently gain increasing attention by providing an eco-friendly and low-cost way in improving the cycling stability of Si-based ***,a novel bioinspired supramolecular mineral hydrogel binder consisting of polyacrylic acid (PAA) physically crosslinked with amorphous calcium carbonate (ACC) nanoparticles is designed for high-performance anodes made from low-cost microsized Si *** to its organic-inorganic hydrophilic nature,ACC-PAA hybrid binder exhibits the reported highest modulus (~22 GPa) for polymer binders in electrolyte,even higher than lithiated Si species (Li15Si4,~12 GPa).Together with its excellent adhesion and electrochemical stability,ACC-PAA binder can effectively suppress the pulverization of Si particles and maintain the mechanical integrity of electrodes during ***,even with a low binder content,the anode still shows an initial discharge capacity of 2,973 mAh·g^-1 and Coulombic efficiency of 81.5%,and retains 75% at a current density of 600 mA·g^-1 after 100 *** present organic-inorganic hybrid mineral binder may open a new approach for designing more effective polymer binders for Si-based lithium-ion batteries.

关键词： polymer binder mineral hydrogel microsized silicon particle lithium-ion battery

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Effects of sequential plasma modification and alkali treatment applied to cellulose fibers on the properties of the paper

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Nordic Pulp and Paper Research Journal 2025年

作者： Ugurdan, Meral Coban Aytac, Ayşe Department of Chemical Engineering Engineering Faculty Kocaeli University Kocaeli41380 Turkey Polymer Science and Technology Program Kocaeli University Kocaeli41380 Turkey Department of Research & Development Department of Patent Hayat Kimya A.S. Kocaeli41275 Turkey

This study investigates the effects of plasma treatment, alkaline treatment, and their sequential application on eucalyptus cellulose fibers and laboratory-made paper sheets. Handsheet samples were prepared from eucalyptus cellulose under four different conditions: untreated (control), plasma-treated, alkaline-treated, and plasma-treated followed by alkaline treatment. The untreated eucalyptus cellulose handsheets served as the control group. Plasma treatment was performed in air under a vacuum of 89.2 kPa using a 100 kHz radio frequency at a flow rate of 0.6 L/min. The samples were exposed to 200 W of radio frequency power for 2 min on both sides. Alkaline treatment was applied at concentrations of 1 and 3 wt%. In the sequential treatment, the alkaline solution was applied at the same concentrations following plasma modification on both sides under the same conditions. An increase in plasma intensity and treatment duration resulted in a decrease in dry tensile strength. Overall, the use of modified fibers had a significant impact on the water absorption properties of the handsheets. This study highlights the potential of sequential fiber modification to enhance paper properties and supports the development of more sustainable paper-based products. © 2025 Walter de Gruyter GmbH, Berlin/Boston.

关键词： Plasma deposition

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X-Ray Induced Degradation During Xps Analysis of Dicarboxylic Acid Powders

SSRN

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SSRN 2023年

作者： Ferreira, José Mario Trindade, Gustavo F. Simonelli, George de Moraes Pires, Carlos Augusto Da Silva, Ana Cristina Morais Rossi, Jesualdo Luiz dos Santos, Luiz Carlos Lobato Johnson, Patrick Alfred Department of Materials Science and Engineering Iowa State University AmesIA50011 United States Faculty of Engineering and Physical Sciences University of Surrey SurreyGU2 7XH United Kingdom National Physical Laboratory Middlesex TeddingtonTW11 0LW United Kingdom Chemical Engineering Postgraduate Program Federal University of Bahia 40210-630 Brazil Nuclear and Energy Research Institute - IPEN São Paulo05508-000 Brazil University of Wyoming United States

It is widely recognized that exposure to X-rays during XPS analysis can decompose different materials, resulting in mass loss and changes in chemical composition. These effects are evident in the near-edge X-ray absorption structure spectra of dicarboxylic acid powders, posing a fundamental limit to sensitivity for surface chemical analysis. Understanding the chemistry and kinetics of radiation decomposition is necessary for the accuracy and validation of XPS analysis on dicarboxylic acids. Here we evaluate the impact of X-ray exposure on characterizing chemical changes in three different dicarboxylic acids with varying aliphatic carbon chain lengths. From this investigation we propose straightforward correlations relating the tendency for radiation-induced decomposition based on the chemical structure of the acids. We employed two types of spectra, those acquired with minimal interaction (snapshot) and high-resolution spectra obtained over an extended period, to show that normal analysis conditions are likely to degrade these type of materials. © 2023, The Authors. All rights reserved.

关键词： X ray photoelectron spectroscopy

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Automating the Practice of science – Opportunities, Challenges, and Implications

arXiv

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arXiv 2024年

作者： Musslick, Sebastian Bartlett, Laura K. Chandramouli, Suyog H. Dubova, Marina Gobet, Fernand Griffiths, Thomas L. Hullman, Jessica King, Ross D. Nathan Kutz, J. Lucas, Christopher G. Mahesh, Suhas Pestilli, Franco Sloman, Sabina J. Holmes, William R. Institute of Cognitive Science Osnabrück University Osnabrück49090 Germany Department of Cognitive Linguistic & Psychological Sciences Brown University ProvidenceRI02912 United States Centre for Philosophy of Natural and Social Science London School of Economics Lakatos Building Houghton Street LondonWC2A 2AE United Kingdom AaltoFI-00076 Finland Department of Computing Science University of Alberta 8900 114 St NW EdmontonABT6G 2S4 Canada Cognitive Science Program Indiana University 1101 E 10th St BloomingtonIN47405 United States School of Psychology University of Roehampton LondonSW15 4JD United Kingdom Departments of Psychology and Computer Science Princeton University PrincetonNJ United States Department of Computer Science Northwestern University IL United States Department of Chemical Engineering and Biotechnology University of Cambridge CambridgeCB3 0AS United Kingdom Department of Computer Science and Engineering Chalmers University of Technology Gothenburg412 96 Sweden Department of Applied Mathematics and Electrical and Computer Engineering University of Washington Seattle98195 United States School of Informatics University of Edinburgh 10 Crichton St. EH8 9AB United Kingdom Department of Materials Science and Engineering University of Toronto Canada Department of Psychology Department of Neuroscience The University of Texas AustinTX United States Department of Computer Science University of Manchester M13 9PL United Kingdom

Automation transformed various aspects of our human civilization, revolutionizing industries and streamlining processes. In the domain of scientific inquiry, automated approaches emerged as powerful tools, holding promise for accelerating discovery, enhancing reproducibility, and overcoming the traditional impediments to scientific progress. This article evaluates the scope of automation within scientific practice and assesses recent approaches. Furthermore, it discusses different perspectives to the following questions: Where do the greatest opportunities lie for automation in scientific practice?;What are the current bottlenecks of automating scientific practice?;and What are significant ethical and practical consequences of automating scientific practice? By discussing the motivations behind automated science, analyzing the hurdles encountered, and examining its implications, this article invites researchers, policymakers, and stakeholders to navigate the rapidly evolving frontier of automated scientific practice. © 2024, CC BY.

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Molecular interaction volume model of mixing enthalpy for molten salt system: An integrated calorimetry-model case study of LaCl3-(LiCl-KCl)

arXiv

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arXiv 2024年

作者： Goncharov, Vitaliy G. Smith, William Li, Jiahong Eakin, Jeffrey A. Reinhart, Erik D. Boncella, James Gibson, Luke D. Bryantsev, Vyacheslav S. Gong, Rushi Shang, Shun-Li Liu, Zi-Kui Xu, Hongwu Clark, Aurora Guo, Xiaofeng Department of Chemistry Washington State University PullmanWA99164 United States Materials Science and Engineering Program Washington State University PullmanWA99164 United States Computational Sciences and Engineering Division Oak Ridge National Laboratory P.O. Box 2008 Oak RidgeTN37831 United States Chemical Science Division Oak Ridge National Laboratory P.O. Box 2008 Oak RidgeTN37831 United States Department of Materials Science and Engineering Pennsylvania State University University ParkPA16802 United States Earth and Environmental Sciences Division Los Alamos National Laboratory Los Alamos New MexicoNM87545 United States Arizona State University TempeAZ United States Department of Chemistry The University of Utah Salt Lake CityUT84112 United States

Calorimetric determination of enthalpies of mixing (ΔHmix) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpretation (e.g., coordination numbers, molar volumes, and pair potentials). Although such physics informed models are not always needed, a thermodynamic understanding of the relationships between excess energies of mixing and local to intermediate solvation structures is particularly important for pyrochemical separation, as is the case for lanthanides (Ln), which are common neutron poisons and critical industrial elements found in spent nuclear fuels. Here we implement the molecular interaction volume model (MIVM) to synthesize information from experimentally measured ΔHmix (using high temperature melt drop calorimetry) and the distribution of solvation structures from ab initio molecular dynamics (AIMD) simulations. This was demonstrated by a case study of molten salt system consisted of LaCl3 mixing with a eutectic LiCl-KCl (58mol% - 42mol%) at 873 K and 1133 K. The parameters modelled from MIVM were used to extrapolate excess Gibbs energy (ΔGmix), and compositional dependence of La3+ activity in the LaCl3-(LiCl-KCl) system. In contrast, by AIMD or polarizable ion model (PIM) simulations, a significant deviation regarding the predicted ΔHmix was seen if computed directly from the molecular dynamic trajectories. The integrated experimental and simulation data within the MIVM formalism are generalizable to a wide variety of molten salts and demonstrate a significant improvement over currently employed methods to study molten salts for nuclear and separations sciences. Copyright © 2024, The Authors. All rights reserved.

关键词： Enthalpy

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