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MATERIALS RESEARCH BULLETIN · 2017 · IF 2.446

First-principle calculations and experimental investigation on the infrared emissivity property of Mg-doped ZnO

Tengchao Guo,Guoyue Xu,Shujuan Tan,Ning Liu,Jianchao Zhang,Xiangxiong Zeng,Juan Liang

The electronic properties and infrared emissivity of Zn 1-x Mg x O (x   =   0, 0.0625, 0.125) were systematically investigated by using the first-principle calculation s based on density functional theory (DFT). The Zn 1-x Mg x O (x   =   0, 0.0625, 0.125) powders were prepared by sol-gel method and their infrared emissivity in the wavelength of 8–14   μm was characterized. The results indicate that the infrared emissivity increases with the increase in Mg concentration, which is attributed to the reduction in conductivity and in the real part of dielectric function. Furthermore, the variation in conductivity and dielectric function has been well studied, and a reasonable method to calculate infrared emissivity of semiconductors has been established. It is expected that this method can be used for designing materials with different infrared emissivity and also applied for effectively guiding the experimental investigation.

研究领域: 材料科学 · 凝聚态物理 · 计算材料学 · 功能材料 · 半导体物理
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INTERNATIONAL JOURNAL OF HYDROGEN ENERGY · 2023 ·Vol. 48 ·期 47 ·17957-17969 · IF 7.2

Hydrogen storage property improvement of La–Y–Mg–Ni alloy by ball milling with TiF3

Wei Zhang,Dongliang Zhao,Jun Li,Zeming Yuan,Shihai Guo,Yan Qi,Yanghuan Zhang

Ball milling the powders of Mg-based alloys with transition metal compounds is effective for improving their hydrogen storage performances. In this experiment, the alloys of La 1.7 Y 0.3 Mg 16 Ni +  x wt.% TiF 3 ( x  = 0–10) were prepared through mechanical milling technology. XRD , SEM , HRTEM and granulometry were used to measure the composition and microstructure of alloys. The isothermal hydrogen storage property was measured by a Sievert apparatus. The results reveal that the TiF 3 additive in ball-milled samples transforms into MgF 2 and TiH 2 after the first hydrogen absorption . Adding TiF 3 enhances the crystallinity and reduces the average particle and crystallite sizes of alloys, which is beneficial to accelerating hydriding and dehydriding kinetics. Adding 7 wt% TiF 3 into alloy decreases the dehydrogenation activation energy from 72.2 to 64.0 kJ/mol and improves the hydrogen absorption rate at low temperatures, absorbing 3.50 wt% H in 0.5 min at 323 K.

研究领域: 材料科学 · 氢能 · 金属合金 · 机械球磨
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Metals · 2019 ·Vol. 9 ·期 2 ·171 · IF 2.259

Inclusion and Microstructure Characteristics in a Steel Sample with TiO2 Nanoparticle Addition and Mg Treatment

Zhengyu Cai,Hui Kong

TiO2nanoparticles and Mg alloy were added to molten steel in sequence to investigate the inclusion and microstructure characteristics. Compared with a non-treated sample, these additives resulted in the formation of Ti–Mg-bearing inclusions, which proves that the additives were valid. The size evolution from nanometer-scale TiO2to micrometer-scale oxides hints at the agglomeration and growth of the TiO2nanoparticles, which is due to the possible formation of a liquid-capillary force, the decomposition reaction of TiO2, and the higher Gibbs free energy of the nanoparticle. Furthermore, the statistical analysis of the oxides indicated that with the addition of the TiO2nanoparticles and Mg alloy, the oxides were refined and their density was higher. Few pure MnS were observed in the treated sample. This is due to the fact that most oxides separated out in the liquid region at 1873 K based on the oxide composition and the calculated Al2O3–Ti3O5–MgO phase diagram. Thus, MnS preferred to segregate on them during solidification. After etching, it was found that the Ti–Mg-bearing oxide can induce the nucleation of intragranular acicular ferrites. The appearance of these acicular ferrites was not observed in the non-treated sample. This comparison indicates the effectiveness of the external adding method in oxide metallurgy.

研究领域: 材料科学 · 冶金学 · 纳米材料 · 相变 · 钢铁加工
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Journal of Cleaner Production · 2021 · IF 9.297

Ambient NO2 adsorption removal by Mg–Al layered double hydroxides and derived mixed metal oxides

Aamir Hanif,Mingzhe Sun,Tianqi Wang,Shanshan Shang,Daniel C.W. Tsang,Jin Shang

NO 2 is a potent air pollutant because of its deleterious effects on human beings and other organisms. The state-of-the-art catalysis-based deNO x techniques (e.g., selective catalytic/non-catalytic reduction) are incapable of ambient NO 2 abatement due to their low efficiency at temperatures below 300 °C. It is thus conceivable to directly capture NO 2 from the atmosphere by selective adsorption on porous materials. This work reports the rational development and demonstration of the Mg–Al layered double hydroxides (LDHs) and their derived mixed metal oxides (MMO), using environmentally benign solvents , as high-capacity adsorbents for ambient NO 2 abatement. By boosting the densities of accessible basic sites using layer delamination strategies, the highest NO 2 adsorption capacity of 8.52 mmol/g was achieved by the delaminated LDH material (LDH-AM), which was substantially higher than other popular and robust adsorbents, such as zeolites (0.36–3 mmol/g) and carbon-based adsorbents (2–6 mmol/g). Using Fourier transform infrared spectroscopy and powder X-ray diffraction, it was revealed that NO 2 adsorption occurs on the surface M-OH basic sites and within the layers by simultaneously replacing the interlayer CO 3 2− ions of LDH. This work affords not only promising, durable, and scalable adsorbents for ambient NO 2 removal but also a strategy to develop adsorbents with high density of basic sites for capture of other pollutant acid gases from the environment.

研究领域: 材料科学 · 环境科学
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CERAMICS INTERNATIONAL · 2021 · IF 4.527

Relationship between the structure and microwave dielectric properties of garnet ceramics Ca3B2GeV2O12 (B = Mg, Mn)

Weisan Fang,Ying Tang,Junqi Chen,Jie Li,Liang Fang

Two garnet-structured ceramics, Ca 3 B 2 GeV 2 O 12 (B = Mg, Mn), were synthesized using a traditional solid-state reaction method, and their sintering behavior, structures, vibrational spectra, and magnetic and microwave dielectric properties were characterized. Low permittivity ( ε r ) of 9.75 (Ca 3 Mg 2 GeV 2 O 12 ) and 11.06 (Ca 3 Mn 2 GeV 2 O 12 ), quality factor ( Q  ×  f ) of 54,000 GHz (Ca 3 Mg 2 GeV 2 O 12 ) and 30,240 GHz (Ca 3 Mn 2 GeV 2 O 12 ), and temperature coefficient of resonant frequency ( τ f ) of −61.2 ppm/ ° C (Ca 3 Mg 2 GeV 2 O 12 ) and −66.4 ppm/ ° C (Ca 3 Mn 2 GeV 2 O 12 ) were obtained. The ε r value was correlated with the sum of the ionic polarization per unit volume. The Q  ×  f value was associated with the part with a fully filled 3 d orbit, un-paired d electrons of B-site ion, and magnetic loss. The τ f was correlated to the bond valance at the A- and C-sites. Moreover, the fitting analysis of the far-infrared reflectance spectra of Ca 3 Mg 2 GeV 2 O 12 revealed that the active vibration modes in the low wave number range (100 - 400 cm -1 ) contributed mainly to the intrinsic microwave dielectric polarization.

研究领域: 材料科学 · 物理学
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Energy & Environmental Materials · 2022 ·Vol. 6 ·期 6 ·e12486 · IF 13.443

Octylamine-Supporting Interlayer Expanded Molybdenum Diselenide as a High-Power Cathode for Rechargeable Mg Batteries

Dong Chen,Xin Ren,Ting Li,Zhongxue Chen,Yuliang Cao,Fei Xu

Rechargeable Mg batteries (RMBs) are a promising large-scale energy-storage technology with low cost and high safety, but the performance is limited by the inferior kinetics of Mg-intercalation cathodes. In the present study, an octylamine-supporting interlayer expanded molybdenum diselenide (e-MoSe 2 ) is synthesized and used as cathode for RMBs, in comparison with ordinary crystalline MoSe 2 . The octylamine molecules introduced show a strong interaction with the MoSe 2 layers and increase the layer spacing significantly from 6.46 to 11.5 Å. e-MoSe 2 shows a high Mg-storage capacity of 238 mAh g −1 at 50 mA g −1 and a superior rate performance of 39 mAh g −1 at 10 A g −1 , far advantageous over crystalline MoSe 2 . e-MoSe 2 also shows a considerably high structure stability during repeated magnesiation/demagnesiation, providing an outstanding cycling stability for 1000 cycles. Further electrochemical tests demonstrate the high Mg 2+ diffusion coefficients in e-MoSe 2 . Theoretical computation indicates the interlayer expansion changes the Mg 2+ diffusion paths from “hollow site → hollow site” to “hollow site → Se atom site → hollow site”, largely decreasing the energy barrier and improving the Mg 2+ diffusion kinetics. The present work highlights an efficient strategy for the improvement of Mg-storage performance for RMB cathodes.

研究领域: 材料科学 · 电化学 · 能源存储
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ELECTROCHIMICA ACTA · 2019 · IF 5.383

Effect of copper to Selenium@Microporous carbon cathode for Mg–Se batteries with nucleophilic electrolyte

Di Wu,Weiqin Wang,Yanna NuLi,Jun Yang,Jiulin Wang

To enhance the electrochemical performance of Se cathode for high-energy-density magnesium-selenium (Mg–Se) batteries with easily prepared nucleophilic (PhMgCl) 2 -AlCl 3 +LiCl/THF (APC-based) hybrid electrolyte, Cu doped Se@MC composites (Cu–Se@MC) with different Cu content (0.05, 0.10, 0.15, 0.20, 0.25 and 0.30) are prepared by impregnation reduction and melting selenization method. The composites are composed of a mixture of chain-structured Se and CuSe embedding in the microporous carbon, and the addition of Cu significantly improves reversibility and cycle life of the composites in the nucleophilic APC-based hybrid electrolyte. At the 0.25 Cu content, the cell exhibits 346.7mAhg −1 first discharge capacity and the specific capacity maintains at 112mAhg −1 after 200 cycles at a current density of 50 mA g −1 , which is superior to that with non-nucleophilic Mg(HMDS) 2 -(AlCl 3 ) 2 –MgCl 2 +LiTFSI/DME (HMDS-based) and MBA-(MgCl 2 ) 2 –(AlCl 3 ) 2 +LiCl/THF (MBA-based) hybrid electrolytes.

研究领域: 材料科学 · 电化学 · 电池技术
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INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH · 2025 · IF 3.9

Enhancement of Tribological Properties Enabled by a Synergistic Effect between Mg/Al Hydrotalcite and MoDTC

Deping Xia,Wei Wang,Jingzhou Liu,Hualin Lin,Sheng Han

The Mg/Al hydrotalcite with different morphologies was prepared under mild conditions through a coprecipitation process. The sulfur- and phosphorus-free MA2 nanosheets were used in combination with MoDTC to improve the low load-bearing capacity and unsatisfactory tribological properties of organic molybdenum in PAO8. Especially, the 2.0 wt % MA2 nanosheets combined with 2.0 wt % MoDTC demonstrated the highest friction performances in PAO8. The results indicated that the synergistic effect between MA2 and MoDTC contributes to the formation of a stable tribofilm composed of MoS2, MgO, Al2O3, MoO3, Fe2(SO4)3, Fe2O3, and Fe3O4. This tribofilm not only could effectively protect the friction interface and provide friction-reducing and antiwear effects but also possess high film-forming rates (PB value) and load-bearing capacity.

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ACS Sustainable Chemistry & Engineering · 2026 · IF 7.6

Polymorph Regulation of CaCO3 by Si/Mg Species in Mechanochemical Carbonation of Alkaline Solid Wastes

Gang Li,Han Hua,Qican Zhou,Yiping Su,Chenye Wang,Xuehua Shen,Zuotai Zhang

Mechanochemical carbonation (MC) of alkaline solid wastes (ASW) has emerged as a promising strategy for CO2 sequestration. However, CaCO3 polymorphs formed during carbonation exhibit distinct transformation pathways that influence both sequestration durability and downstream utilization. Here, we elucidate how inherent Mg and Si species in ASW govern CaCO3 polymorph during MC. Using steel slag (SS) and blast furnace slag (BFS) as representative ASW with distinct Si/Mg availabilities, and NaHCO3 as a carbon source, we systematically investigated polymorph evolution, carbonation kinetics, and microstructure development. During carbonation, SS initially forms calcite (31.7 wt %), which transforms into monohydrocalcite (MHC, 20.4 wt % at 12 h), whereas BFS continuously yields aragonite (30.1 wt % at 12 h). These pathways stem from distinct gel-mediated microenvironments: amorphous silica gel in SS creates localized carbonate supersaturation and hydrous conditions, which kinetically promote MHC reprecipitation; whereas magnesium silicate hydrate-like (M-S-H-like) gel in BFS provides Mg-enriched surfaces (Mg/Ca = 0.98) that facilitate aragonite nucleation. Furthermore, model experiments employing carbide slag (CS, primarily Ca(OH)2) with controlled Si/Mg additives further confirm this mechanistic relationship. These findings establish a gel-mediated mechanism for CaCO3 polymorph selection and provide a basis for rationally tuning carbonation products in complex waste-derived systems.

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COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS · 2026 · IF 5.4

Mg tailings composite biochar for aquaculture effluent treatment: Priority response, electrostatic regulation and synergistic adsorption

Yongman Niu,Yunyu Zhao,Jie Hao,Yupeng Wang,Junyi Song,Chong Peng,Changlong Bi,Shuyi Yang,Tao E

Converts WD and IT into efficient adsorbent MBMS, achieving dual waste valorization. • Innovative “adsorb-modulate-capture” strategy enables synergic MB and Cu 2+ removal. • MBMS is a highly effective adsorbent towards dual pollutants with > 99% removal rate. • MBMS has good recyclability and can be used as soil fertiliser after deactivation. The Cu 2 + and methylene blue (MB) composite pollution generated by the intensive production model adopted in recirculating aquaculture systems has become a critical challenge requiring urgent solutions in the field of fishery environmental remediation. Existing remediation technologies commonly suffer from issues such as competitive adsorption of pollutants, poor structural stability, and limited electron transfer, making it difficult to achieve efficient synergistic treatment of composite pollution systems. This study utilized waste dander (WD) and Mg slag tailings (IT) as raw materials to prepare a novel adsorbent (MBMS) through an impregnation-calcination-ball milling-recalcination process. Based on the pathway strategy of “priority response, electrostatic regulation and synergistic adsorption” it achieved highly efficient, synergistic, and stable treatment of Cu 2+ and MB co-pollution in aquaculture effluent. Adsorption experiments demonstrate MBMS exhibits outstanding synergistic treatment efficacy for Cu 2+ and MB composite pollution, achieving removal rates of 99.27% for Cu 2+ and 99.79% for MB. This study further elucidates the interaction mechanisms and synergistic treatment pathways through electrostatic potential, charge distribution, density of states, and frontier molecular orbital analyses. Additionally, spent MBMS was utilized as soil fertilizer in alfalfa cultivation experiments to evaluate its value-added application potential. This research not only provides a novel approach for solid waste reduction and high-value utilization of WD and IT but also offers a technically viable solution for the synergistic treatment of Cu 2+ and MB composite pollution in aquaculture effluent, delivering both environmental benefits and practical application value. Download: Download high-res image (277KB) Download: Download full-size image

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RARE METALS · 2026 ·Vol. 45 ·期 6 ·e70378 · IF 12.1

Tuning Y-Mg Supports for Improved Ni-Catalyzed NH3 Decomposition: Structural Modulation and Mechanistic Insights

Tao Wen,Xiaohan Chen,Honglin Hu,Xiteng Yan,Krongthong Kamonsuangkasem,Gang Feng,Rongbin Zhang,Runping Ye,Sibudjing Kawi

en This link goes to a English section zh This link goes to a Chinese section Catalytic NH 3 decomposition has garnered substantial attention for hydrogen transformation and storage. Ni-based catalysts continue to suffer from limited thermal stability and suboptimal low-temperature activity, largely attributed to an incomplete understanding of the structure-activity relationships and reaction mechanisms governing their performance. In this study, we designed and constructed a novel Y-Mg bimetallic oxide support system to synergistically modulate the properties of Ni-based catalysts for NH 3 decomposition. Unlike conventional Ni/MgO or Ni/Y 2 O 3 , the precisely tuned Y/Mg ratio in the 20Ni/YMg 8 catalyst creates a unique interface that couples the structural and electronic advantages of both components. A series of Ni-based catalysts with varying Y/Mg ratios was synthesized, and the 20Ni/YMg 8 catalyst with a 1:8 ratio of Y: Mg achieved a hydrogen production rate of 29.77 mmol g cat −1 min −1 at 600°C. Characterizations revealed that Mg incorporation primarily increased surface area and refined Ni dispersion, whereas Y enhanced reducibility and active metal distribution. More importantly, their synergy optimally tailors the electronic structure of Ni and the distribution of basic sites, which collectively promote *NH 2 formation and accelerate N 2 desorption—the rate-determining step. Mechanistic studies confirmed that the optimized catalyst promoted *NH 2 formation and accelerated N 2 evolution, indicating enhanced NH 2 activation and dehydrogenation. This study presents a rational design approach of bimetallic supports to modulate structural and surface properties, offering valuable insights into the development of efficient and stable Ni-based catalysts for ammonia decomposition. 摘要 en This link goes to a English section zh This link goes to a Chinese section 氨催化分解因其在氢能转化与储存方面的潜力而备受关注。镍基催化剂仍面临热稳定性不足和低温活性欠佳的挑战,这主要归因于对其构效关系及反应机理的认识尚不完善。本研究中,我们设计并构建了一种新型的Y-Mg双金属氧化物载体体系,以协同调控镍基催化剂的氨分解性能。与传统的Ni/MgO或Ni/Y 2 O 3 催化剂不同,20Ni/YMg 8 催化剂中精确调控的Y/Mg比例形成了一种独特的界面,耦合了两种组分的结构优势与电子优势。通过合成一系列不同Y/Mg比例的镍基催化剂,我们发现Y:Mg比例为1:8的20Ni/YMg 8 催化剂在600°C时达到了29.77 mmol g cat −1 min −1 的产氢速率。表征结果显示,Mg的引入主要增加了比表面积并优化了Ni的分散性,而Y则增强了还原性和活性金属分布。更重要的是,二者的协同作用精准调控了Ni的电子结构和碱性位点分布,共同促进了NH 2 的形成并加速了N 2 脱附(速率控制步骤)。机理研究证实,优化后的催化剂促进了 NH 2 的形成并加快了N 2 的生成,表明NH 2 的活化和脱氢过程得到增强。本研究为双金属载体的理性设计以调控结构及表面性质提供了新思路,为开发高效稳定的氨分解镍基催化剂提供了重要见解。

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JOURNAL OF MATERIALS SCIENCE · 2026 ·Vol. 61 ·期 43 ·34240-34255 · IF 4.4

Microstructure regulation of Mg–2Zn–0.4Ca magnesium alloy by rolling speed for enhanced biocorrosion resistance

Han Qianyue,Sun Youping,He Jiangmei,Zhang Kaifei,Liang Ting,He Chengwei

This study investigated the effects of rolling speed on the microstructure, mechanical properties, and corrosion behavior of Mg–2Zn–0.4Ca magnesium alloy in SBF. The results indicate that rolling speed strongly controls dynamic recrystallization (DRX), grain size, and dislocation density. Although the sample rolled at 768 mm/s showed a relatively high fraction of DRXed grains, retained coarse deformed grains and high GND density caused pronounced microstructural inhomogeneity. At 1024 mm/s, the alloy obtained the finest average grain size (3.51 μm) and the lowest dislocation density, achieving a good balance between grain refinement and defect regulation. Consequently, its ultimate tensile strength (UTS) and elongation (EL) reached 291.39 MPa and 9.9%, respectively. When the rolling speed increased to 1280 mm/s, DRX was suppressed, while the fractions of deformed grains and unindexed regions increased, leading to degraded mechanical properties. Corrosion tests revealed that the 1024 mm/s sample had the lowest corrosion rate, hydrogen evolution volume, and corrosion current density, owing to its homogeneous microstructure, reduced local distortion, and dense, stable corrosion product layer. Overall, moderate rolling speed can synergistically improve microstructural uniformity, mechanical properties, and corrosion resistance, providing guidance for plastic processing of biodegradable Mg alloy sheets.

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