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Molecular dynamic (MD) simulation and density function theory (DFT) calculation relevant to green leaching of metals from spent lithium-ion battery cathode materials using glucose-based deep eutectic solvent (DES)

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HYDROMETALLURGY 2024年 223卷

作者： Behnajady, B. Seyf, J. Yousefi Karimi, S. Moradi, M. Sohrabi, M. Sahand Univ Technol Mat Engn Fac Adv Mat Res Ctr Tabriz 199651335 Iran Hamedan Univ Technol Dept Chem Engn Hamadan *** Iran Hamedan Univ Technol Dept Met & Mat Engn Hamadan *** Iran

Deep eutectic solvents (DES), as environmentally-friendly solvents, have shown potential for recovering metals in the cathodes of spent lithium-ion batteries (LIBs). This study employed a glucose-based DES of choline chloride to recover cobalt, manganese, nickel, and lithium from LIB cathode materials, optimizing temperature and time parameters in the range of 60-110 degrees C and 2-24 h for leaching the cathode materials. The highest metal recoveries were observed between 60 and 110 degrees C, with 82.4% for Ni, 94.2% for Co, 97.6% for Ni, and 93.7% for Li after 24 h of leaching at 100 degrees C. The Co, Mn, Ni, and Li recoveries in the DES solution increased with time at 100 degrees C. UV-visible spectroscopy analysis investigated the leaching mechanisms for cathode metals, confirming that the spent LIBs leaching in DES (ChCl:G) is not completely associated with the reduction of cobalt. It appears that other metal ions, such as Li, Mn, and Ni, form complexes with chloride ions originating from the choline chloride agent. The results of the MD simulation show that hydrogen of the OH in choline chloride has a very strong attractive interaction with the Cl ion. Also, H atoms of OH groups in glucose molecules interact considerably with the chloride ion of choline chloride. In addition, all H atoms of OH groups in glucose form hydrogen bonds with O5 of the glucose. All metal ions, including Co3+, Li+, Mn2+, and Ni2+, have very strong electrostatic interactions with the Cl of the choline chloride molecule. The MD calculations show that metal ions are complexed with some oxygen atoms of the glucose molecule. Results show that the choline chloride molecule (via Cl ion) and glucose molecule (via oxygen atoms) play a significant role in the leaching of metal ions from LIBs via electronegative atoms. Another finding is that the molecules of choline chloride and glucose have no selectivity towards the leaching of ions, which agrees with the experimental results, so all ions a

关键词： Spent NCM Li-ions batteries Recycling Molecular dynamic simulation density function theory Deep eutectic solvent (DES)

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Preparation and properties of geopolymer containing phosphoric acid-activated fly ash and mechanically-milled kaolinite: Experiments and density function theory

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JOURNAL OF CLEANER PRODUCTION 2024年 441卷

作者： Li, Jiang-shan Zhang, Wei Lang, Lei Dong, Chen-xi Huang, Kang Inst Rock & Soil Mech Chinese Acad Sci State Key Lab Geomech & Geotech Engn Wuhan 430071 Peoples R China Univ Chinese Acad Sci Beijing 100049 Peoples R China Chinese Acad Sci HK PolyU Joint Lab Solid Waste Sci IRSM Wuhan 430071 Peoples R China Xian Univ Sci & Technol Collage Geol & Environm Xian 710054 Peoples R China

The environmental pollution resulted from the stacking of solid wastes, and the 250 kg CO2 emission caused by calcined a ton of kaolinite have become an urgent problem to be solved. In this study, a novel phosphoric acidactivated geopolymer was developed, which was composed of fly ash (FA), mechanically activated-kaolinite (MAK). The influences of phosphoric acid concentration, mechanical grinding duration, and curing temperature were investigated. Microstructural properties of FAMAK geopolymers were examined through a serious of tests. Furthermore, the Gibbs free energy and nano -scale structure characteristics of acid -activated hydration products were calculated for the first time by using density functional theory. The results show that the optimal mass ratio of FA to MAK is 7:3 with 8 mol/L phosphoric acid, which led to the maximum compressive strength of 36.6 MPa at 56 -day. Besides, the optimal grinding time is 3 h and temperature is 40 degrees C. Moreover, the content of silicon promotes the polymerization reaction. The valence and bonding of aluminum are primarily affected by its coordination number. The key outcomes in this study provides a low -carbon cementitious materials, which can achieve the double benefits of carbon reduction and the utilization of solid wastes.

关键词： Phosphoric acid -based geopolymer Fly ash Mechanically activated kaolinite density function theory Microstructure

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Effects of zinc on χ-Fe_(5)C_(2) for carbon dioxide hydrogenation to olefins:Insights from experimental and density function theory calculations

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Chinese Journal of Chemical Engineering 2023年第2期54卷 206-214页

作者： Xianglin Liu Minjie Xu Chenxi Cao Zixu Yang Jing Xu State Key Laboratory of Chemical Engineering East China University of Science and TechnologyShanghai 200237China Maoming Branch R&D Institute SINOPECMaoming 525000China Key Laboratory of Smart Manufacturing in Energy Chemical Process Ministry of EducationEast China University of Science and TechnologyShanghai 200237China

Production of light olefins from CO_(2), the primary greenhouse gases, is of great importance to mitigate the adverse effects of CO_(2) emission on environment and to supply the value-added products from nonpetroleum resource. However, development of robust catalyst with controllable selectivity and stability remains a challenge. Herein, we report that Zn-promoted Fe catalyst can boost the stable and selective production of light olefins from CO_(2). Specifically, the Zn-promoted Fe exhibits a highly stable activity and olefin selectivity over 200 h time-on-stream compared to the unpromoted Fe catalyst, primarily owing to the preservation of active χ-Fe_(5)C_(2) phase. Structural characterizations of the spent catalysts suggest that Zn substantially regulates the content of iron carbide on the surface and suppresses the reoxidation of bulk iron carbide during the reaction. DFT calculations confirm that adsorption of surface carbon atoms and graphene-like carbonaceous species are not thermochemically favored on Zn-promoted Fe catalyst. Carbon deposition by CAC coupling reactions of two surface carbon atoms and dehydrogenation of CH intermediate are also inhibited. Furthermore, the effects of Zn on antioxidation of iron carbide were also investigated. Zn favored the hydrogenation of surface adsorbed oxygen atoms to H_(2)O and the desorption of H_(2)O, which reduces the possibility of surface carbide being oxidized by the chemisorbed oxygen.

关键词： Reaction engineering χ-Fe_(5)C_(2) Zn promoter Carbon dioxide Hydrogenation density function theory

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Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4′-[(4-bromobenzoyl)oxy]biphenyl-4-carboxylate: A compound with bromine oxygen contacts

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Acta Crystallographica Section E: Crystallographic Communications 2025年第3期81卷 264-270页

作者： Anilkumar, Hanumaiah Selvanandan, Selvaraj Omkariah, Metikurke Amruthesh Harish Kumar, Mahadevaiah Srinivasa, Hosapalya Thimmaiah Palakshamurthy, Bandrehalli Siddagangaiah Department of Physics Government First Grade College Karnataka Chikkaballapur 562101 India Department of Physics Acs College of Engineering Karnataka Bangalore 560074 India Department of Physics Government First Grade College Karnataka Kadur 577548 India Department of Physics Government Engineering College Karnataka Ramanagara 562159 India Raman Research Institute C. V. Raman Avenue Sadashivanagar Karnataka Bangalore India Department of Pg Studies and Research in Physics Ucs Tumkur University Albert Einstein Block Karnataka Tumkur 572103 India

In the molecular title compound, C21H15BrO4, the dihedral angles between the aromatic bromo-benzene ring and the immediate neighbors (first and second aromatic ring of the biphenyl moiety) are 56.57 (2) and 50.91 (4)°. The dihedral angle between the aromatic rings of the biphenyl fragment is 5.78 (4)°. The torsion angles across the ester groups associated with bromo-benzene and methyl moieties are 178.0 (1) and 176.86 (2)°, respectively, revealing an anti-periplanar conformation in both cases. In the crystal, the packing of the molecules is stabilized by Br O contacts running infinitely along [001]. In addition, the crystal packing is consolidated by various C - H π interactions. Hirshfeld surface analysis revealed that the most important contributions to the crystal packing arise from H H (27.1%), C H/H C (39.3%), O H/H O (15.4%) and Br H/H Br (10.6%) contacts. The net interaction energies for the title compound were computed as Eele = -41.9 kJ mol^-1, Epol = -11 kJ mol^-1, Edis = -209.7 kJ mol^-1and Erep = 108.9 kJ mol^-1, with a total interaction energy Etot of -167.9 kJ mol^-1. The ground-state dipole moment (μg) is calculated as 1.2936 debye and the energy gap between HOMO and LUMO orbitals is 4.5203 eV as calculated with density functional theory using the B3LYP/6-31 G level basis set. The electronic absorption and fluorescence spectra of the compound were recorded and studied in different solvents by varying polarity. These results were used to elucidate the solvatochromic properties, and spectral deviations were studied by the linear solvation energy relationship. Lippert, Bakhshiev, and Bilot-Kawski-Chamma-Viallet equations were used to estimate the ground and excited-state dipole moments (μe). The excited dipole moment is found to be higher than the ground state dipole moment, which indicates that π-electrons are more distributed in polar excited molecules. © 2025 International Union of Crystallography. All

关键词： biphenyl-4-carboxylate and solvatochromic crystal structure density function theory Hirshfeld surface physical properties

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Design of oxygenated microporous adsorbent for removal of 2,4,6-Tricholrophenol from wastewater: kinetics, density function theory and mechanism

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INTERNATIONAL JOURNAL OF ENVIRONMENTAL SCIENCE AND TECHNOLOGY 2022年第12期19卷 12447-12464页

作者： Aniya, V Kumari, A. Nagar, H. CSIR Dept Proc Engn & Technol Transfer Indian Inst Chem Technol Hyderabad 500007 India Chaitanya Bharathi Inst Technol Dept Chem Engn Hyderabad 500075 India

An oxygenated rich functional biochar/adsorbent was prepared from a renewable source with its potential application for the adsorptive removal of 2,4,6-Tricholrophenol (TCP) from agricultural wastewater. The elemental analysis validates that pyrolysis at 600 degrees C was sufficient to induce the aromatization with an increase in H/C of 79.08%. While the chemical oxidation showed an increase in single-bonded oxygen surface functional groups (OSFGs) in the moieties of phenolic and hydrolyzed products of lactones. The quantum chemical parameters through density functional theory confirm the experimental results and help in designing the adsorbent. The molecular dynamics simulation certifies the adsorption of TCP onto the adsorbent surface is through OSFGs present on the surface through chemisorption and the pi-pi interaction between aromatic rings. The negative adsorption energy (- 24.69 kcal kmol(-1)) and high binding energy (18.77 kcal mol(-1)) revealed the spontaneity and stability of the biosorption process. The optimized biosorption process parameters using Box-Behnken method with multiple responses, i.e., adsorption efficiency (74%) and adsorption capacity (124 mg g(-1)) in the influencing order was obtained as: pH > initial concentration > adsorbent loading > particle size. The dynamic adsorption and equilibrium results revealed that the pseudo-second-order kinetic and Freundlich isotherm expression well defined the TCP adsorption onto the designed adsorbent.

关键词： Microporous carbon density function theory Adsorption capacity Molecular dynamic simulation Box Behnken Design

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Structures and structural evolution of MN (M = Pt, Ag, Au, N=2-20) from combined revised particle swarm optimization and density function theory

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MOLECULAR SIMULATION 2022年第10期48卷 891-901页

作者： Deng, Zhuoran Zhou, Yingcheng Zhao, Liqiang Cheng, Daojian Beijing Univ Chem Technol State Key Lab Organ Inorgan Composites Beijing Peoples R China Beijing Univ Chem Technol Coll Informat Sci & Technol Beijing Peoples R China

Structure is the key to understanding the properties of metal nanoclusters. Finding a globally optimal structure on an extremely complex potential energy surface is a great challenge for theoretical calculations. In this article, we combine the Revised Particle Swarm Optimization algorithm (RPSO) with density functional theory (DFT), called RPSO-DFT, to explore the potential energy surfaces of platinum, silver, and gold nanoclusters within 20 atoms. Four previously unreported platinum nanocluster structures and two silver nanocluster structures were found. The discovered platinum cluster structures overturn the previous definition of the magic number of platinum clusters. The gold nanocluster calculated by RPSO-DFT is the same as the previous reports, but this algorithm can find the global optimal solution of Au-20 cluster with fewer iterations. The test results in this work show that the RPSO-DFT method is accurate and efficient. In addition, RPSO-DFT helped to explore the significance of the difference between the lowest energy value and the second lowest energy value, as well as the variation of the average coordination number with the cluster size based on the new lowest energy structure of small metal clusters.

关键词： Cluster structure optimization revised particle swarm optimization density function theory

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New insights into the binding mechanism of lysozyme by 2-sulfanilami- do-4-methylpyrimidine and 3-sulfanilamido-5-methylisoxazole: density function theory, multispectral techniques and molecular docking

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JOURNAL OF LUMINESCENCE 2023年 255卷

作者： Pang, Xiaohui Sun, Long Wan, Jie Xu, Xiaoping Wei, Xueyu Hua, Rimao Wang, Yi Zhu, Meiqing Yang, Xiaofan Anhui Polytech Univ Sch Chem & Environm Engn Wuhu 241000 Anhui Peoples R China Anhui Agr Univ Sch Resources & Environm Key Lab Agri Food Safety Anhui Prov 130 Changjiang West Rd Hefei 230036 Peoples R China Univ Calif Davis Dept Entomol & Nematol Davis CA 95616 USA Univ Calif Davis UCD Comprehens Canc Ctr Davis CA 95616 USA

Over-accumulation of 3-Sulfanilamido-5-methylisoxazole (SMZ) and 2-sulfanilamido-4-methylpyrimidine (SMD) by organisms could lead to irreversible potential toxicity. Herein, the interaction mechanism of SMZ/SMD was demonstrated in combination with multispectral techniques, density functional theory (DFT) and molecular docking with the use of lysozyme (Lys) as a model protein. The quenching of Lys intrinsic fluorescence by SMD is greater than that by SMZ because the affinity of SMD for Lys is stronger than that of SMZ. The binding of SMD/ SMZ to Lys is an exothermal process that is carried out automatically (Delta G<0), which is proved by thermody-namic parameters. The concept that the interaction between SMD/SMZ and Lys was mainly achieved through hydrogen bonding and hydrophobic interactions was also validated for molecular docking. These results reveal potential toxicological mechanisms about the interaction of SMD/SMZ with Lys and provide theoretical support for reducing the harm of sulfonamide antibiotics.

关键词： Sulfonamide antibiotics Lysozyme Interaction mechanism density function theory Molecular docking

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Mechanism of Mo and Sb species improving Hg0 oxidation performance of V2O5/TiO2 catalyst: density function theory study

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APPLIED SURFACE SCIENCE 2023年第1期617卷

作者： Su, Jiachun Yang, Jiancheng Zhang, Mingkai Gao, Mengkai Zhang, Yiqing Gao, Mengyi Chen, Long Huang, Yuan Wang, Zhuozhi Shen, Boxiong Hebei Univ Technol Sch Energy & Environm Engn Tianjin Key Lab Clean Energy & Pollut Control Tianjin 300401 Peoples R China Hebei Engn Res Ctr Pollut Control Power Syst Tianjin 300401 Peoples R China Hebei Univ Technol Engn Res Ctr Seawater Utilizat Technol Minist Educ Sch Chem Engn Tianjin 300401 Peoples R China Hebei Univ Technol Sch Energy & Environm Engn 5340 Xiping Rd Tianjin 300401 Peoples R China

The demercuration of modifying vanadium-titanium-based selective catalytic reduction catalyst to oxidize volatile Hg0 in flue gas has attracted attention in recent years. Among various modifiers, the MoO3 and Sb2O5 have been proved can improve catalytic activity and show adaptability to SO2-containing atmospheres. Therefore, by doping V/Ti (001), the VSb/Ti (001) and VSb/Ti (001) models were constructed in this research to explore the modification mechanism of Sb/Mo species in DFT study. The electronic structure analysis indicates that Mo accelerates the dispersion while Sb enhances the surface electronic localization, which explains the differences in capture performance of each catalyst for HCl, Hg0 and corresponding products in adsorption analysis. Based on electron and adsorption characteristics, the SO2 adaptability of VMo/Ti and VSb/Ti catalysts was also briefly demonstrated in mechanism level. In addition, the oxidation mechanism research showed that both Mo and Sb species have weakened the energy barrier of re-oxidation stage, which means that both of them can improve the Hg0 removal activity of catalysts to varying degrees.

关键词： Surface performance Adsorption Hg 0 oxidation mechanism Sulfur adaptability density function theory

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Inhibitory effects of Portulaca oleracea L. and selected flavonoid ingredients on heterocyclic amines in roast beef patties and density function theory calculation of binding between heterocyclic amines intermediates and flavonoids

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FOOD CHEMISTRY 2021年 336卷 127551-127551页

作者： Jing, Jing He, Yonghui Wang, Yali Zeng, Maomao Univ Macau Inst Chinese Med Sci State Key Lab Qual Res Chinese Med Taipa 999078 Macau Peoples R China Zunyi Med Univ Sch Pharm Zunyi 563000 Guizhou Peoples R China Yunnan Nationalities Univ Key Lab Chem Ethn Med Resources State Ethn Affairs Commiss Kunming 650500 Yunnan Peoples R China Yunnan Nationalities Univ Minist Educ Kunming 650500 Yunnan Peoples R China Gansu Univ Chinese Med Key Lab Tradit Chinese Med Qual & Stand Lanzhou 730101 Peoples R China Jiangnan Univ State Key Lab Food Sci & Technol Wuxi 214122 Jiangsu Peoples R China

The inhibitory effects of Portulaca oleracea L. (PO) and its flavonoid ingredients on the formation of heterocyclic amines (HAs) in roast beef patties were investigated. Ten HAs were found in control patties, and the total content was 212.73 +/- 7.13 ng/g. With the addition of PO (1%, 5%, and 10%, w/w), HAs decreased by 62.39%, 68.03%, and 73.75%, respectively. The main flavonoid ingredients (rutin, hesperidin, and flavanone) also present a similar inhibitory effect. The density function theory (DFT) methods were adopted to investigate the inhibitory mechanism. These ingredients bonded with the intermediate to block the formation of norharman. Both experimental and calculated data of the ingredients were analyzed on their HAs inhibitory capacity. Our results provide a novel and valuable strategy to reduce HAs via a low additive level of medicinal and edible plants. And the correlation between experimental and calculated data could be applied to predict the inhibitory ability of inhibitors.

关键词： Heterocyclic amines Portulaca oleracea L. Beef patties Flavonoids Norharman UPLC-MS/MS density function theory

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Determination of trap energy in polyethylene with different aging status by molecular dynamics and density function theory

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IEEE TRANSACTIONS ON DIELECTRICS AND ELECTRICAL INSULATION 2019年第6期26卷 1823-1830页

作者： Zhu, Ming-Xiao Li, Jia-Cai Song, Heng-Gao Chen, Ji-Ming Zhang, Hong-Yu China Univ Petr East China 66 Changjiang West Rd Qingdao 266580 Shandong Peoples R China

In this work, the thermal pyrolysis process and produced chemical defects of crystalline polyethylene, taking the effects of oxygen into account, are explored by molecular dynamics simulation based on ReaxFF force field. The trap energies and sites of various types of chemical defects are calculated by density function theory (DFT), in which hybrid functional XC HSE06 is adopted. The results indicate that double bond CC, conjugate double bond CC-CC, CCC and carbonyl CO are the main products during thermal aging, and these defects are easier to formed at the breaking points of carbon backbone, which is different from the geometries generally used in the previous DFT computations. For electrons, chemical defects CO and C-CC-C at breaking points (BP) produce relative deep traps 1.810 and 1.054 eV, and CC at BP shows shallower traps with energy of 0.445 eV. For holes, CC-CC at BP and CC in the backbone generate deep traps 1.614 and 1.119 eV, and CC at BP presents shallower traps with energy of 0.689 eV.

关键词： polyethylene thermal aging trap energy molecular dynamics simulation density function theory

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