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Exploring Environmentally Friendly Corrosion Inhibitors: Insights from Natural and Biomass Residue-Derived Compounds

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SSRN 2024年

作者： Othman, Norinsan Kamil Mohammed, Naba Jasim Yusop, Muhammed Rahimi Al-Gburi, Ahmed Jamal Abdullah Materials Science Program Department of Applied Physics Faculty of Science and Technology University Kebangsaan Malaysia Selangor Bangi43600 Malaysia Faculty of Science and Technology School of Chemical Sciences and Food Technology University Kepangsaan Malaysia Selangor Bangi43600 Malaysia Faculty of Electronics and Computer Engineering Universiti Teknikal Malaysia Melaka Hang Tuah Jaya Melaka Durian Tunggal76100 Malaysia

In this investigation, we explored the corrosive effects of date palm seed extracted from natural sources and biomass residues on mild steel in a solution of 0.5 M hydrochloric acid (HCl), employing a combination of experimental and theoretical approaches. Our objective was to scrutinize the interaction of the inhibitor with the metal surface, analyze experimental data, and elucidate how the structural characteristics of the inhibitors influence the corrosion process. The experimental results indicated that as the immersion time and temperature increased, the inhibitory effectiveness declined. Notably, the highest level of inhibition occurred when the concentration of date palm seed extract (DPSE) reached 1100 ppm, showcasing peak inhibitory effects of 95.8% and 97.8% through potentiodynamic polarization and electrochemical impedance spectroscopy techniques, respectively. Additionally, an analysis using X-ray diffraction (XRD) was conducted to scrutinize the chemical composition of the mild steel's surface. The adsorption data were evaluated using adsorption isotherms, revealing that DPSE adhered to the Langmuir adsorption isotherm on the mild steel surface. The Langmuir model exhibited the highest linear regression coefficient value and a slope close to unity. The Gibbs free energy () values suggested that the protection afforded by DPSE involved physical and spontaneous absorption. Examination of the results pertaining to the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) indicated that the carboxyl (COOH) group and the C=C bond were the principal regions exhibiting elevated electron acceptance activity. These components were found to be crucial in the adsorption process on the surface of iron (Fe). © 2024, The Authors. All rights reserved.

关键词： Electrochemical impedance spectroscopy

Transferable screened range-separated hybrid functionals for electronic and optical properties of van der Waals materials

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arXiv 2023年

作者： Camarasa-Gómez, María Ramasubramaniam, Ashwin Neaton, Jeffrey B. Kronik, Leeor Department of Molecular Chemistry and Materials Science Weizmann Institute of Science Rehovoth7610001 Israel Department of Mechanical and Industrial Engineering University of Massachusetts Amherst AmherstMA01003 United States Materials Science and Engineering Graduate Program University of Massachusetts Amherst AmherstMA01003 United States Department of Physics University of California BerkeleyCA94720 United States Materials Sciences Division Lawrence Berkeley National Laboratory BerkeleyCA94720 United States Kavli Energy NanoSciences Institute at Berkeley University of California BerkeleyCA94720 United States

The accurate description of electronic properties and optical absorption spectra is a long-standing challenge for density functional theory. Recently, the introduction of screened range-separated hybrid (SRSH) functionals for solid-state materials has allowed for the calculation of fundamental band gaps and optical absorption spectra that are in very good agreement with many-body perturbation theory. However, since solid-state SRSH functionals are typically tuned to reproduce the properties of bulk phases, their transferability to low-dimensional structures, which experience substantially different screening than in the bulk, remains an open question. In this work, we explore the transferability of SRSH functionals to several prototypical van der Waals materials, including transition-metal sulfides and selenides, indium selenide, black phosphorus, and hexagonal boron nitride. Considering the bulk and a monolayer of these materials as limiting cases, we show that the parameters of the SRSH functional can be determined systematically, using only the band-edge quasiparticle energies of these extremal structural phases as fitting targets. The resulting SRSH functionals can describe both electronic bandstructures and optical absorption spectra with accuracy comparable to more demanding ab initio many-body perturbation theory (GW and Bethe-Salpeter equation) approaches. Selected examples also demonstrate that the SRSH parameters, obtained from the bulk and monolayer reference structures, display good accuracy for bandstructures and optical spectra of bilayers, indicating a degree of transferability that is independent of the fitting procedure. Copyright © 2023, The Authors. All rights reserved.

关键词： Transition metals

Carbon Dots as a Sustainable Electrolyte Enhancer in Aqueous Alkaline Electrochemical Capacitors

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SSRN 2024年

作者： Jose, Rajan Ganesh, Gayathry Sunil, Vaishak Ling, JinKiong Qamar, Ummiya Misnon, Izan Izwan Kuila, Biplab Kumar Das, Santanu Yang, Chun-Chen Center for Advanced Intelligent Materials Universiti Malaysia Pahang Al-Sultan Abdullah Pahang Kuantan26300 Malaysia Faculty of Industrial Sciences and Technology Universiti Malaysia Pahang Al-Sultan Abdullah Pahang Kuantan26300 Malaysia Department of Ceramic Engineering Indian Institute of Technology Banaras Hindu University Uttar Pradesh Varanasi221005 India Department of Chemistry Institute of Science Banaras Hindu University Uttar Pradesh Varanasi221005 India Ming Chi University of Technology New Taipei City24301 Taiwan Department of Chemical Engineering Ming Chi University of Technology New Taipei City24301 Taiwan Department of Chemical and Materials Engineering Chang Gung University Kwei-shan Taoyuan333 Taiwan

In the endeavour to increase the energy density and to widen the potential window of aqueous alkaline electrochemical capacitors (EC), this study explores the role of carbon dots (CDs) as an additive in potassium hydroxide electrolyte. The CDs with an average size of ~2.2 nm and negative surface potential are synthesized from a dispersion of palm kernel shell powder in water using a low-temperature hydrothermal process. Electrochemical measurements show that the CD–electrolyte ion (K+) interaction has improved counter ion adsorption in porous carbon electrodes via lowering the characteristic resistances and time constants, which significantly improved the fraction of adsorbed charges than diffusively stored. The improved ionic conductivity is attributed to the improved wettability introduced by the hydrophilic functional groups in the CDs. These parametric changes widened the potential window and marked an 80% increase in the specific energy and over 10% increase in specific power in a practical EC with similar mass-loading as commercial devices. The device with CDs demonstrated superior cycling stability and coulombic efficiency than the control device without them. These findings underscore the potential of CDs as a promising avenue for advancing the performance parameters of aqueous electrolyte EC, aligning with the overarching goal of realising economical, environmentally friendly, and sustainable energy storage solutions. © 2024, The Authors. All rights reserved.

关键词： Electrolytes

Molecular-Scale Insights into the Heterogeneous Interactions Between an m-Terphenyl Isocyanide Ligand and Noble Metal Nanoparticles

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arXiv 2024年

作者： Bi, Liya Wang, Yufei Wang, Zhe Do, Alexandria Fuqua, Alexander Balto, Krista P. Zhang, Yanning Figueroa, Joshua S. Pascal, Tod A. Tao, Andrea R. Li, Shaowei Department of Chemistry and Biochemistry University of California San DiegoCA92093-0309 United States Program in Materials Science and Engineering University of California San DiegoCA92093-0418 United States Aiiso Department of Chemical and Nano Engineering University of California San DiegoCA92093-0448 United States Department of Physics and Astronomy University of California IrvineCA92697-4575 United States Institute of Fundamental and Frontier Sciences University of Electronic Science and Technology of China Chengdu611731 China

The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the same group or materials with similar crystal structure. Precise characterization of ligand-metal interactions is crucial for the rational design of ligands and the functionalization of nanoparticles. In this study, we found that the ligation behavior with an m-terphenyl isocyanide molecule differs significantly between Au and Ag nanoparticles, with distinct ligand extraction efficiencies and size dependencies. Surface-enhanced Raman spectroscopy measurements revealed unique enhancement factors for two molecular vibrational modes between two metal surfaces, indicating different ligand binding geometries. Molecular-level characterization using scanning tunneling microscopy allowed us to directly visualize these variations between Ag and Au surfaces, which we assign as two distinct binding mechanisms. This molecular-scale visualization provides clear insights into the different ligand-metal interactions, as well as the chemical behavior and spectroscopic characteristics of isocyanide-functionalized nanoparticles. © 2024, CC BY.

关键词： Ligands

MECHANICAL, THERMAL, AND MORPHOLOGICAL PROPERTIES' COMPARISON OF 3D PRINTED SURFACE TREATED RAGWEED FIBER REINFORCED BIO-COMPOSITES WITH COMMERCIAL BAMBOO FIBER REINFORCED BIO-COMPOSITE

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MECHANICAL, THERMAL, AND MORPHOLOGICAL PROPERTIES' COMPARISO...

SAMPE 2022 Conference and Exhibition

作者： Panta, Subash Tate, Yash Omer, Liam Mix, Ken Ingram School of Engineering Texas State University 601 University Drive San MarcosTX78666 United States Department of Agricultural Sciences Texas State University 601 University Drive San MarcosTX78666 United States Materials Science Engineering and Commercialization Program Texas State University 601 University Drive San MarcosTX78666 United States James Bowie Highschool 4103 W Slaughter Ln AustinTX78749 United States

ISBN: (纸本)9781934551417

Applications of natural fiber-based composites continue to grow in many industries as sustainability and recyclability of products gain popularity. Kenaf, Jute, Coir, and Flax based bio-composites have steadily gained traction as an alternative to synthetic based fiber composites. Giant ragweed (Ambrosia trifida), a common weed, has shown promise as another biological source of fiber for composite reinforcement. Unfortunately, the hydrophilic nature of ragweed is incompatible with most nonpolar polymers leading to weak interfacial adhesion between the fiber and matrix. However, treatment of ragweed fibers post-harvest can alleviate incompatibility, yielding a fiber matrix composite with competitive strength and stiffness. The increasing availability of sustainable composites is crucial as the world continues to distance itself from oil-based products. Therefore, this study will determine the mechanical benefits of using a silane treated ragweed fiber within a polylactic acid (PLA) polymer matrix. The novel composite will be compared to commercially available bio-composites reinforced with bamboo fibers. Mechanical testing will be performed under tensile, and flexural loading. In addition, composites will be examined using scanning electron microscopy (SEM) to determine matrix fiber adhesion and surface effects of silane treatment. Energy Dispersive X-ray Spectroscopy (EDAX) is used to determine the treatments density on the sample surface. The composites coefficient of thermal expansion will be compared using thermomechanical analysis (TMA). Copyright 2022. Used by the Society of the Advancement of Material and Process engineering with permission.

关键词： Surface treatment

engineering Charge Redistribution on High-Density Ruco Nanoclusters as Robust Bifunctional Oxygen Electrocatalysts for Rechargeable Zn-Air Batteries

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SSRN 2023年

作者： Wang, Min Jie Yang, Jiao Wang, Li Li, Qingbin Cao, Yunli Wu, Qihan Han, Yongjun Wang, Dan Wang, Chao Zhang, Han-Ming Peng, Lishan School of Chemistry and Environmental Engineering Pingdingshan University Pingdingshan467000 China Ganjiang Innovation Academy Chinese Academy of Sciences Ganzhou341100 China School of Ceramic Pingdingshan University Pingdingshan467000 China Department of Chemistry University of Connecticut 55 North Eagleville Rd. Storrs MansfieldCT06269-3060 United States School of Materials Science and Engineering Hebei University of Science and Technology Hebei Shijiazhuang050018 China Hebei Key Laboratory of Flexible Functional Materials Hebei Shijiazhuang0500180 China

A major challenge for the development of rechargeable Zn-air batteries (ZABs) is represented by the lack of effective bifunctional electrocatalysts for the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR). In this work, a high-density alloy nanocluster catalyst evenly embedded in porous sheet-like open graphene arrays (RuCo/NC) was fabricated by one-step electrochemical exfoliation, accelerating the active site exposure and mass transfer. RuCo/NC exhibited a lower reversible oxygen overpotential of 0.713 V for the OER / ORR compared to the benchmark Pt/C//RuO2 (0.755 V). Moreover, density functional theory (DFT) calculations revealed an optimized adsorption / desorption behavior of *OOH, *OH, and *O species caused by the charge redistribution between Ru and Co, which dramatically lowered the reaction energy barrier for the rate-limiting steps in ORR / OER. A home-assembled ZAB with a RuCo/NC air electrode catalyst exhibited a higher open-circuit voltage (OCV) of 1.422 V and a power density of 130 mW cm-2, exceeding those of Pt/C//RuO2 (OCV = 1.348 V, power density = 108 mW cm-2). This work introduces a promising method for fabricating hierarchical sheet-like carbon-based functional materials with potential application in fuel cells and water electrolysis. © 2023, The Authors. All rights reserved.

关键词： Electrolytic reduction

Effect of Different Manufacturing Methods on Polyamide Reverse-Osmosis Membranes for Desalination: Insights from Molecular Dynamics Simulations

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SSRN 2022年

作者： He, Jinlong McCutcheon, Jeffrey R. Li, Ying Department of Mechanical Engineering University of Connecticut StorrsCT06269 United States Department of Chemical & Biomolecular Engineering Center for Environmental Sciences and Engineering University of Connecticut StorrsCT06269 United States Polymer Program Institute of Materials Science University of Connecticut StorrsCT06269 United States

The industry-leading polyamide (PA) reverse osmosis (RO) membranes can be manufactured via molecular layer-by-layer (mLBL) deposition, interfacial polymerization (IP), and 3D-printing technique. However, the influence of different manufacturing methods on PA membrane’s properties is far from understood. In this study, we present the high-pressure transport behavior of water and salt ions for PA membranes formed with IP, mLBL, and 3D-printing through non-equilibrium molecular dynamics simulations. Studies show that membranes fabricated with 3D-printing have similar performances to those manufactured using mLBL, quantified by water permeability, rejection of salt ions, structural integrity, and porosity features. However, the membranes formed with IP exhibit faster water transport, lower rejection, worse structural integrity, and more inhomogeneous network pores than those constructed using mLBL and 3D-printing. The unconnected water-accessible space governs water transport for PA membranes formed with mLBL and 3D-printing, which offers the impermanent open-closed pores that enable water to jump through PA membranes. In contrast, the permeated water-enterable space plays a prominent role in water movement across the PA membrane formed with IP, providing a continuous transport channel at high pressure. Importantly, we observe the more significant compaction features at high pressure for PA membranes formed with IP than mLBL and 3D-printing. © 2022, The Authors. All rights reserved.

关键词： Polymerization

Thermodynamic modeling of the LiCl-KCl-LaCl3 system with Bayesian model selection and uncertainty quantification

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arXiv 2024年

作者： Gong, Rushi Shang, Shun-Li Goncharov, Vitaliy G. Cockrell, Cillian Trachenko, Kostya Bingham, Paul A. Guo, Xiaofeng Liu, Zi-Kui Department of Materials Science and Engineering The Pennsylvania State University University ParkPA16802 United States Department of Chemistry Washington State University PullmanWA99164 United States Materials Science and Engineering Program Washington State University PullmanWA99164 United States Nuclear Futures Institute Bangor University BangorLL57 1UT United Kingdom School of Physical and Chemical Sciences Queen Mary University of London Mile End Road LondonE1 4NS United Kingdom Materials and Engineering Research Institute Sheffield Hallam University SheffieldS1 1WB United Kingdom

Chloride molten salts are increasingly used in pyroprocessing techniques for the separation of lanthanides. Understanding thermodynamic properties of these salts is essential to predict their critical characteristics and optimize the separation process. Several thermodynamic models, including the associate model, the two-sublattice ionic model, and the modified quasichemical model with quadruplet approximation (MQMQA), have been utilized in the literature to capture the complexity of molten salts. In the present work, the Bayes factor is used to guide the model selection process for thermodynamic modeling of the KCl-LaCl3 system and provide statistical comparison of various models. The results indicate that the MQMQA model is the most favorable one based on available data. The LiCl-KCl-LaCl3 system has been further modelled with uncertainty quantification (UQ) using MQMQA with the thermodynamic properties of compounds in KCl-LaCl3 predicted by the quasiharmonic approach in terms of first-principles phonon calculations as a function of temperature. The calculated phase stability shows excellent agreement with experimental data, indicating that an appropriate thermodynamic model is important for accurately predicting critical characteristics of complex molten salts. © 2024, CC BY-NC-SA.

关键词： Lithium Chloride

Architecture Optimization Dramatically Improves Reverse Bias Stability in Perovskite Solar Cells: A Role of Polymer Hole Transport Layers

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arXiv 2023年

作者： Jiang, Fangyuan Shi, Yangwei Rana, Tanka R. Morales, Daniel Gould, Isaac McCarthy, Declan P. Smith, Joel Christoforo, Grey Contreras, Hannah Barlow, Stephen Mohite, Aditya D. Snaith, Henry Marder, Seth R. MacKenzie, J. Devin McGehee, Michael D. Ginger, David S. Department of Chemistry University of Washington SeattleWA98195 United States Molecular Engineering & Sciences Institute University of Washington SeattleWA98195 United States Department of Materials Science and Engineering University of Washington SeattleWA98195 United States Materials Science and Engineering Program University of Colorado Boulder BoulderCO80309 United States Renewable and Sustainable Energy Institute University of Colorado Boulder BoulderCO80303 United States Department of Physics University of Oxford Parks Road OxfordOX1 3PU United Kingdom Department of Materials Science and NanoEngineering Rice University HoustonTX77005 United States Department of Chemical and Biological Engineering Department of Chemistry University of Colorado Boulder BoulderCO80303 United States Department of Mechanical Engineering University of Washington SeattleWA98195 United States

We report that device architecture engineering has a substantial impact on the reverse bias instability that has been reported as a critical issue in commercializing perovskite solar cells. We demonstrate breakdown voltages exceeding -15 V in typical p-i-n structured perovskite solar cells via two steps: i) using polymer hole transporting materials;ii) using a more electrochemically stable gold electrode. While device degradation can be exacerbated by higher reverse bias and prolonged exposure, our as-fabricated perovskite solar cells completely recover their performance even after stressing at -7 V for 9 hours both in the dark and under partial illumination. Following these observations, we systematically discuss and compare the reverse bias driven degradation pathways in perovskite solar cells with different device architectures. Our model highlights the role of electrochemical reaction rates and species in dictating the reverse bias stability of perovskite solar cells. Copyright © 2023, The Authors. All rights reserved.

关键词： Perovskite solar cells