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ELECTROCHIMICA ACTA · 2025 · IF 5.6

Theory and experimental study on electrochemical performance of LiFePO4 by Cu and Mg Co-doped based on density functional theory

Gang Wu,Peng Wu,Bo Huang,Wenhao Zhu

In order to improve the electrochemical performance of LiFePO 4 (LFP) electrode, Cu and Mg co-doped LFP cathode materials were synthesized via a high-temperature solid-state reaction method. The phase purity and morphology were characterized by X-ray diffraction(XRD) and scanning electron microscopy(SEM). Based on co-doped cathode material, the coin-type cells was assembled for galvanostatic charge-discharge testing. The combined synergistic effect of co-doping into LFP were investigated through density functional theory(DFT) calculations. The first-principles calculation method was employed to study the thermodynamic stability, electronic structure properties, intercalation voltage, and lithium-ion diffusion characteristics of Cu and Mg-doped LiFePO 4 . The results show that smaller particle sizes and larger specific surface areas for Cu and Mg co-doping. It facilitates the diffusion of LFP on the surface and within the bulk of the cathode material during charge and discharge processes. This leads to reduce polarization and thus improve electrochemical performance. A higher initial discharge specific capacity of 142.4 mAh/g is exhibited compared to the undoped counterpart. The incorporation of Cu and Mg reduces the band gap from 3.66 eV to 0.4 eV. This suggests that the electrical conductivity is improved due to electrons more easily transition from the valence band to the conduction band. After co-doping, the lithium ion diffusion barrier decreases from 1.08 eV to 0.75 eV. It is predicted that lithium ions diffuse in LFP-CM six orders of magnitude faster than in its intrinsic counterpart. Meanwhile, a platform with a high operating voltage of 3.64 V makes a positive contribution to the electrochemical performance.

CAS / MDL: 6150-88-5
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RENEWABLE ENERGY · 2025 · IF 9.1

Conversion of ethyl levulinate in high concentration to γ-valerolactone over hydrothermally synthesized Mg-Sn-β with high Sn content

Yingfu Tian,Tianliang Lu,Hongjin Qu,Xiaomei Yang,Lipeng Zhou

Efficient conversion of ethyl levulinate (EL) in high concentration to γ-valerolactone (GVL) at moderate temperature via catalytic transfer hydrogenation strategy is highly desirable. In this work, hydrothermally synthesized Sn-β zeolite with high Sn content was employed as a catalyst to realize this aim. Fully crystallized Sn-β zeolite with high Sn content ( n Si / n Sn = 60) was successfully synthesized within 12 days using MgCl 2 as a promoter. The synthesized zeolites were characterized by XRD, SEM, UV-vis spectroscopy, FT-IR spectroscopy and XPS. The L acid density of Mg-Sn-β-60-12d increased to 90 μmol g −1 compared to Mg-Sn-β-100-7d (56 μmol g −1 ). 92% yield of GVL was achieved on Mg-Sn-β-60-12d using high concentration of EL (1.2 mol L –1 ) as reactant at 130 o C for 8 h. The performance of Mg-Sn-β is better than that of Sn-β with same n Si / n Sn . The reaction mechanism over Mg-Sn-β was discussed. In addition, Mg-Sn-β-60-12d showed excellent stability and reusability during five runs.

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Catalysts · 2019 ·Vol. 9 ·期 12 ·1061 · IF 3.444

Pd–Co Nanoparticles Supported on Calcined Mg–Fe Hydrotalcites for the Suzuki–Miyaura Reaction in Water with High Turnover Numbers

Zhenhua Dong,Pengwei Gao,Yongmei Xiao,Jing Chen,Wentao Wang

We reveal the Suzuki–Miyaura reaction catalyzed by a Pd–Co nanocatalyst supported by Mg–Fe–CHT (calcined hydrotalcites). A variety of boronic acids and aryl halides were transformed into functionalized biphenyls in excellent yields using water as a solvent. The reaction could proceed under mild conditions with a simple operation and high turnover numbers. The excellent catalytic activities are reasonably attributed to the Co-doping, which forms a Pd–Co alloy on the surface of CHT.Keywords:Suzuki–Miyaura reaction;water solvent;nanocatalyst;palladium;cobalt

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SURFACE & COATINGS TECHNOLOGY · 2025 · IF 6.1

LDH/MOF composite-layered slippery liquid-infused porous surface for excellent corrosion resistance and self-healing of AZ31 Mg alloy

Jie Qin,Zhihan Zhang,Wenhui Yao,Liang Wu,Long Li,Ke Wang,Yuan Yuan,Zhihui Xie,Yuansheng Yang,Viswanathan S. Saji,Fusheng Pan

Conventional Mg Al layered double hydroxide (LDH) monolayers offer insufficient space to accommodate the lubricants required for slippery liquid-infused porous surfaces (SLIPSs). Therefore, Mg-MOF-74 was deposited onto the as-prepared Mg Al LDH, to construct an LDH/MOF composite-layered structure, which increased the storage capacity of lubricants and imparted AZ31 Mg alloy with enhanced anti-corrosion and self-healing performance. Notably, the as-synthesized Mg-MOF-74 featured abundant open metal sites, facilitating the loading of 8-hydroxyquinoline (8-HQ) corrosion inhibitor. Specifically, 8-HQ could be loaded both in the interlayers of Mg Al LDH and open Mg sites of Mg-MOF-74. Due to the effective incorporation of 8-HQ and better insulation of a thicker lubricant layer, the LDH/MOF composite-layered SLIPS exhibited the best corrosion resistance with a corrosion current density of 5.13 × 10 −10 A·cm −2 . Furthermore, its self-healing performance was assessed by scanning vibration electrode technique and subsequent electrochemical measurements. Results indicated that the artificial scratch on the composite coating was fully repaired after 24 h of immersion in 3.5 wt% NaCl, with its impedance modulus (1.75 × 10 8  Ω·cm 2 ) restored to the same order of magnitude as that of the non-scratched specimen. This was primarily attributed to the physical self-healing of lubricants and chemical self-healing via the “gradual release & layer-by-layer deposition” of Mg 2+ and 8-HQ. Thus, the as-fabricated composite SLIPS coating demonstrates significant industrial application potential.

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Journal of Environmental Chemical Engineering · 2025 ·Vol. 14 ·期 1 ·120955 · IF 7.2

From phosphate adsorption to soil remediation: utilizing spent Fe/Mg-LDH-biochar for concurrent heavy metal immobilization and phosphorus supply

Yingchao Li,Juntan Wang,Zhanyu Guo,Xiaofang Ouyang,Peng Ju,Hua Yin

This study presents a novel FeMg-layered double hydroxide (LDH) modified biochar composite (LB) designed to synergistically address phosphate recovery from wastewater and heavy metal immobilization in contaminated soil. The composite exhibits an exceptional phosphate adsorption capacity of 25.02 mg/g, representing a 169.00 % increase compared to pristine biochar. The improved performance results from precipitation and anion exchange within the LDH layers. And the competitive adsorption tests further confirm that LB better retains phosphate in simulated wastewater. When repurposed as a soil amendment, phosphate-laden LB (P-LB) demonstrates remarkable heavy metal immobilization efficiencies, achieving 41.23 % Pb, 30.52 % Cu and 25.63 % As immobilization at a 1.0 % dosage, representing an 18.70–26.42 % improvement over LB. Beyond its metal stabilization capabilities, P-LB effectively enhances soil phosphorus cycling, increasing total phosphorus by 14.41 % and bioavailable phosphorus by 9.02 %. Furthermore, the remediated soil exhibits significantly enhanced enzymatic activity, with urease and sucrase activities increasing by 21.38 % and 380.10 %, respectively. Pot experiments confirm the agronomic benefits of P-LB, demonstrating a 68.16 % increase in plant height and a 39.27 % increase in biomass accumulation in the remediated soil. This integrated approach, leveraging LDH-phosphate synergy, not only achieves phosphate recovery in sewage but also realizes metal immobilization and soil fertility remediation in contaminated soil.

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SURFACE & COATINGS TECHNOLOGY · 2024 · IF 5.3

Environmentally friendly and facile Mg(OH)2 film for electroless nickel plating on magnesium alloy for enhanced galvanic corrosion inhibition

Zhi-Hui Xie,Dan Xu,Ya Shu,Qiwen Yong,Liang Wu,Gang Yu

Electroless amorphous nickel (Ni)–phosphorus (P) (Ni P) alloy coatings were successfully achieved on magnesium alloys using an environmentally friendly and facile Mg(OH) 2 conversion film, followed by AgNO 3 activation. The success of the coating was confirmed through scanning electron microscopy, energy dispersive spectroscopy, and X-ray diffraction characterizations. Electrochemical tests showed that the charge transfer resistance of the newly developed electroless Ni P plating coating, which had a horizontally stacked Mg(OH) 2 nanosheet primer (Mg(OH) 2 /pH 14/ENP), was significantly higher than that with a vertically grown Mg(OH) 2 nanosheet underlayer (Mg(OH) 2 /pH 10/ENP) or that with a phosphate pretreatment (ENP). The measured corrosion current density of the Mg(OH) 2 /pH 14/ENP coating was 1.08 μA cm −2 , one magnitude smaller than that of the ENP coating. Notably, the ENP coating exhibited severe galvanic corrosion , peeling off after only 24 h of the neutral salt spray (NSS) test. In contrast, the Mg(OH) 2 /pH 14/ENP surface showed no visible corrosion cavities or signs of galvanic corrosion even after 120 h of the NSS test or 21 d of exposure to a NaCl solution. These results indicate that the as-prepared coating possesses a strong inhibition capability against galvanic corrosion between the Ni layer and the magnesium alloy, providing long-lasting corrosion protection .

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Journal of Materials Chemistry A · 2017 ·Vol. 5 ·期 38 ·20439-20447 · IF 8.867

Mg-doped Ta3N5 nanorods coated with a conformal CoOOH layer for water oxidation: bulk and surface dual modification of photoanodes

Lang Pei,Zhe Xu,Zhan Shi,Heng Zhu,Shicheng Yan,Zhigang Zou

Charge separation/transfer and photocorrosion are two major factors limiting the photoelectrochemical (PEC) applications of the Ta3N5 photocatalyst. Herein, we have fabricated Ta3N5 single-crystal nanorods with Mg doping by flux-assisted crystal growth, aiming to shorten the charge transport distance and increase the electrical conductivity. The optimized Mg-doped Ta3N5 photoanodes exhibit an unprecedented PEC water splitting activity with an AM 1.5G photocurrent of 1.5 mA cm−2 at 1.23 VRHE. The high performance is attributed to the fact that the bulk modification, Mg doping, can induce oxygen-impurity surface states as effective electron trap centers, thus increasing the electrical conductivity of Ta3N5 and charge separation efficiency. After a conformal surface modification with CoOOH by a simple electrodeposition method as a water oxidation electrocatalyst to improve the hole extraction and reaction kinetics, the Mg-doped Ta3N5 photoanodes afford an over 4-fold increase in photocurrent (ca. 6.5 mA cm−2 at 1.23 VRHE) and about 70% retention of the initial photocurrent after 70 min irradiation at 1.0 VRHE. Our results testify that the bulk and surface co-modification is an effective route to develop high-performance PEC water splitting devices.

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CHINESE JOURNAL OF CATALYSIS · 2018 · IF 3.525

Oxidative coupling of methane: MOx-modified (M = Ti, Mg, Ga, Zr) Mn2O3-Na2WO4/SiO2 catalysts and effect of MOx modification

Pengwei Wang,Xin Zhang,Guofeng Zhao,Ye Liu,Yong Lu

Mn 2 O 3 -Na 2 WO 4 /SiO 2 is considered as the most promising catalyst for the oxidative coupling of methane (OCM) process; however, it only has a better catalytic performance over 800 °C. To improve its low-temperature performance, an attempt has been made to modify the Mn 2 O 3 -Na 2 WO 4 /SiO 2 catalyst using TiO 2 , MgO, Ga 2 O 3 , and ZrO 2 . Among the synthesized catalysts, the TiO 2 -modified Mn 2 O 3 -Na 2 WO 4 /SiO 2 catalyst shows markedly improved low-temperature OCM performance, achieving a high CH 4 conversion of ~23% and a good C 2 -C 3 selectivity of ~73% at 700 °C (the catalyst bed temperature), along with promising stability for at least 300 h without signs of deactivation. In comparison with the unmodified Mn 2 O 3 -Na 2 WO 4 /SiO 2 catalyst, the TiO 2 modification results in significant improvement in the low-temperature activity/selectivity, whereas the MgO modification has almost no impact and the Ga 2 O 3 and ZrO 2 modifications have a negative effect. The X-ray diffraction (XRD) and Raman results reveal that the formation of a MnTiO 3 phase and a MnTiO 3 -dominated catalyst surface is crucial for the improvement of the low-temperature activity/selectivity in the OCM process.

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ACS Applied Materials & Interfaces · 2024 · IF 8.3

Slippery Liquid-Infused Porous Surfaces Containing UiO-66 Incorporated with 8-Hydroxyquinoline for Excellent Corrosion Protection of AZ31 Mg Alloys

Jie Qin,Wenhui Yao,Liang Wu,Young-Rae Cho,Fusheng Pan

The conventional slippery liquid-infused porous surfaces (SLIPSs) provide relatively limited corrosion protection and self-healing performance for AZ31 Mg alloys. To this end, 8-hydroxyquinoline (8-HQ) was incorporated into a zirconium-based metal–organic framework UiO-66 through coordination (8-HQ@UiO-66), which was then dispersed into silicone oil to fabricate nanoparticle-enhanced-SLIPSs (8-HQ@UiO-66-SLIPSs). Especially, the influences of 8-HQ@UiO-66 concentration on the surface morphology, surface hydrophobicity, and corrosion resistance were studied. It was found that the surface hydrophobicity first increased and then decreased with increasing concentration, showing the highest water contact angle of 121.2° at a concentration of 1 mg mL–1 (8-HQ@UiO-66-SLIPS-1). This was attributed to the development of well-constructed hierarchical micro/nanostructures. Moreover, it also exhibited the best anticorrosion property, with the lowest corrosion current density of 1.24 × 10–10 A cm–2 and the highest impedance modulus of 9.88 × 108 Ω cm2 at 0.01 Hz, primarily associated with the synergistic interaction of 8-HQ and UiO-66. Further, the self-healing performance was evaluated using the scanning vibration electrode technique (SVET), verifying the superior self-healing performance of 8-HQ@UiO-66-SLIPS-1. Hence, the nanoparticle-enhanced-SLIPSs exhibit considerable potential in the corrosion protection of Mg alloys, thereby accelerating their extensive applications in industry.

CAS / MDL: 63148-62-9 148-24-3
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JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY · 2024 · IF 11.2

Simultaneous improvement of wear and corrosion resistance of microarc oxidation coatings on ZK61 Mg alloy by doping with ZrO2 nanoparticles

Chao Yang,Chenyu Wang,Zhao Shen,Liping Zhou,Liyuan Sheng,Daokui Xu,Yufeng Zheng,Paul K. Chu,Shu Xiao,Tao Ying,Xiaoqin Zeng

The poor corrosion resistance of magnesium (Mg) and its alloys limits their application in various fields. Micro arc oxidation (MAO) coatings can improve the corrosion resistance, but the pore defects and low surface hardness make them susceptible to wear and accelerated corrosion during usage. In this study, a ZrO 2 nanoparticles doped-MAO coating is prepared on the ZK61 Mg alloy by utilizing an MgF 2 passivation layer to prevent ablation. The ZrO 2 nanoparticles re-melt and precipitate due to local discharging, which produces evenly dispersed nanocrystals in the MAO coating. As a result, the hardness of the MAO coating with the appropriate ZrO 2 concentration increases by over 10 times, while the wear rate decreases and corrosion resistance increases. With increasing ZrO 2 concentrations, the corrosion potentials increase from −1.528 V of the bare ZK61 Mg alloy to −1.184 V, the corrosion current density decreases from 1.065 × 10 –4 A cm –2 to 3.960 × 10 –8 A cm –2 , and the charge transfer resistance increases from 3.41 × 10 2 Ω cm 2 to 6.782 × 10 5 Ω cm 2 . Immersion tests conducted in a salt solution for 28 d reveal minimal corrosion in contrast to severe corrosion on the untreated ZK61 Mg alloy. ZrO 2 nanoparticles improve the corrosion resistance of MAO coatings by sealing pores and secondary strengthening of the corrosion product layer.

CAS / MDL: 1314-23-4
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Energy Storage Materials · 2023 · IF 20.4

Insights into thermodynamic destabilization in Mg-In-D hydrogen storage system: A combined synchrotron X-ray and neutron diffraction study

Zhewen Ma,Zhongyuan Huang,Zhao Li,Guojie Chen,Yinghui Li,Wen Zhu,Wenguang Zhao,Haocheng Ji,Hui Fang,Wen Wen,Wen Yin,Jianxin Zou,Yinguo Xiao

In this study, ultrafine Mg(In) solid-solution particles were successfully prepared through an arc plasma method and their deuterium uptake/release performances were systematically estimated with respect to the identically processed pure Mg particles. Thermodynamic destabilization and kinetic enhancement of Mg-In-D system were achieved simultaneously with lower deuterium ab/desorption enthalpies and decreased desorption temperatures. For the first time, an in-situ synchrotron X-ray diffraction (ISXRD) coupled with neutron powder diffraction (NPD) technique and density functional theory (DFT) calculations clearly substantiated that an indium diffusion-dominated phase transition is the driving force for the evolution from mixture of MgD 2 and Mg-In intermetallic to Mg-based solid solution during the deuterium release (DR). The ISXRD results clarified the real-time phase transition from MgIn to Mg 3 In at 515 K and the interreaction of MgD 2 and Mg 3 In at 640 K, by which the matrix could be destabilized to trigger an indium-diffusion governed DR reaction in deuteride. Moreover, with the aid of NPD experiment, the microstructure evolution of Mg-In-D system demonstrated the continuous diffusion of indium into Mg/MgD 2 upon desorption. The solubilized indium in MgD 2 effectively reduced the D -migration energy barrier and stabilized the lattice structure to restrain the constriction of Mg-D bonds, through which the noticeable improvement on both thermodynamic and kinetic performances of the Mg-In system was achieved. The combination of synchrotron X-ray and neutron diffraction offers a high-efficiency strategy to fathom the hydrogen discharging mechanism from the viewpoint of real-time phase transitions and crystalline structure evolutions.

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Advanced Composites and Hybrid Materials · 2024 ·Vol. 8 ·期 1 ·1-16 · IF 23.2

Effect of oxygen content of biochar on glucose isomerization in carbon-based Mg catalysts: achieving excellent catalytic efficiency and stability

Kang Xiheng,You Zi,Zhao Siyu,Li Yihan,Su Tianming,Li Yongsheng,Si Chuanling,Ragauskas Arthur J.,He Tieguang,Song Xueping,Zhang Zhanying

An efficient isomerization catalyst is essential for the preparation of fructose from glucose, which is also an effective way to valorize cellulose to value-added chemicals. In this work, the interaction between catalytically active substances and biochar and the chemical properties of active sites are regulated by improving the oxygen content in biochar to enhance the efficiency of glucose isomerization catalyst. The biochar-based magnesium (Mg-BC) catalysts have been prepared by impregnation-pyrolysis complex with MgCl 2 and biochar. Results indicate that the catalytic efficiency and active site stability of Mg-BC catalysts can be effectively improved by adjusting the oxygen content of biochar. The amounts of strongly basic active sites (48.69 mmol·g −1 ) in the Mg-BC-3 catalyst prepared by BC-3 with high oxygen content are obviously higher than that of the Mg-BC-1 catalyst (19.32 mmol·g −1 ) prepared by BC-1 with low oxygen content. And the large number of strongly basic active sites in Mg-BC-3 are more favorable for increasing glucose conversion and fructose selectivity, which can obtain efficiencies comparable to those of isomerase catalysts such as 48.15% glucose conversion, 85.38% fructose selectivity, and 41.11% fructose yield at 110 °C for 20 min. Meanwhile, a confinement effect of the mesoporous size of the catalyst on the active substance MgO and a relatively stable Mg-O-C group formed by the BC-3 and Mg 2+ combine to improve the stability of the catalyst. Based on the density functional theory analysis, compared with the catalytic process without active sites, the loaded active substance MgO can effectively reduce the energy barrier from 67.1 to 21.3 kcal·mol -1 to form the enediol intermediates, further demonstrating the high catalytic efficiency of Mg-BC-3. In this work, we develop a highly efficient Mg-BC-3 catalyst for glucose isomerization and provide an efficient method for cellulose valorization.

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