Energy Storage Materials
·
2023
·
IF 20.4
Xin Ren,Donggang Tao,Shuai Cui,Ting Li,Yuliang Cao,Fei Xu
Rechargeable Mg batteries are advantageous substitutes for lithium-ion batteries in large-scale energy storage with low cost and high safety, but the lack of cathode materials is blocking the development. Organic polymers are promising Mg-storage materials, and the construction of suitable Mg-storage active sites is of great significance for the performance. In the present study, a double-chain conjugated carbonyl polymer is designed and investigated as cathode material of rechargeable Mg batteries. The double-chain structure builds favorable active sites for reversible storage of bivalent Mg 2+ cation by means of immobilization of the two adjacent carbonyls. This double-chain polymer shows a higher Mg-storage capacity (194 mAg –1 ) than the corresponding single-chain polymer (116 mAg –1 ). The Mg-storage capacity of this double-chain polymer also exceeds the Li-storage capacity (106 mAg –1 ) significantly. A mechanism study demonstrates the reversible carbonyl enolization in Mg-storage reactions. A theoretical computation demonstrates the magnesiation structure has a higher HOMO and a lower LUMO energy level, as well as a smaller HOMO–LUMO gap. This is favorable for the Mg-storage reaction reversibility and stability of the magnesiation structure, thus improving the capacities and cycling stabilities. The principle revealed in the present study provides an important insight to design organic conjugated polymers with favorable Mg-storage active sites, which would assist the development of high-performance Mg-storage materials.
研究领域:
材料科学
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储能
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电化学
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聚合物化学
✓ 已验证
DOI
高影响因子
CHEMICAL ENGINEERING JOURNAL
·
2025
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IF 13.2
Youhua Xiao,Ruifeng Hu,Jiahao Li,Jingwen Ni,Xiao Yu,Xiaodong Lu,Xingyu Shang,Jie Mao,Shengxiang Yang
Dielectric elastomer (DE) materials hold promise as artificial muscles due to their ability to deform under external electric field stimulation. To enhance their actuation performance, we have improved the dielectric breakdown strength of polyurethane (PU) based DE materials by incorporating voltage stabilizers into their hard segment through copolymerization. Voltage stabilizers with a lower HOMO-LUMO energy gap can effectively capture high-energy electrons, thereby mitigating the degradation of polymer molecular chains and increasing the dielectric breakdown strength. Specifically, when 50 % of the hard segments in PU contain a kind of voltage stabilizer (4,4′-dihydroxybenzophenone, DHBP), the PU exhibits the optimized dielectric breakdown strength, increasing from an initial value of 32 V /μm to 58 V/μm. Notably, the modified PU retains a low initial modulus (0.24 MPa) without experiencing the stiffening problem, as the rigid structure of the DHBP is incorporated into the hard segments of PU. Without pre-stretching, the 50 % DHBP-PU achieves an improved maximum actuation strain of 57 % and a theoretical energy density of 14.4 J/m 3 at 83 V /μm, outperforming most PU-DE materials. The DHBP-PU, characterized by its enhanced dielectric breakdown strength and improved electroactuation performance, holds great potential for applications in flexible actuators and soft robotics.
研究领域:
材料科学
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高分子科学
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机电系统
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软体机器人
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产品关联
DOI
高影响因子
Advanced Energy and Sustainability Research
·
2024
·
IF 6.2
Hong Tu,Ying Xu,Shun-shun Chen,Ya Wang,Sheng-xin Guo,Jian Wu
The high catalytic activity of photocatalysts is greatly influenced by the efficient separation of photogenerated charge carriers. In this study, six g-C 3 N 4 -based COFs are designed and synthesized, and CN-203 is identified as the most efficient photocatalyst through experimental screening. Quantitative measurements reveal that singlet oxygen production is ≈100 times that of ·O 2 − and 5000 times that of ·OH. When combined with PMS, CN-203 exhibits degradation rates for RhB and TC that are ≈30 ( k = 0.0293 s −1 ) and 10 ( k = 0.2940 min −1 ) times faster than those of CN550(RhB, k = 0.0531 min −1 ; TC, k = 0.0301 min −1 ), respectively. Structural simulations and calculations show that the modified CN-203 have better electron–hole separation in the excited state, and the energy gap between HOMO and LUMO is significantly reduced after modification. The study also revealed the structure–function relationship between the modification of the same site with different functional groups and its effect on photocatalysis. Overall, this study provides valuable insights into the relationship between surface structure and photocatalytic applications.
研究领域:
材料科学
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化学
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环境科学
✓ 已验证
产品关联
DOI
高影响因子
CHEMICAL PHYSICS LETTERS
·
2022
·
IF 2.719
Syed Adil Shah,Kuo-Juei Hu,Muhammad Naveed,Cao Lu,Shengyong Hu
Herein, gold-nanoclusters Au 6 (SR) 6 are synthesized in the argon atmosphere, using 2-phenylethanethiol and tetraoctylammonium bromide, as ligands and surfactants, respectively. Au 6 (SR) 6 possesses ca. 1.95 eV HOMO-LUMO gap, which is comparatively high and is also a dominant factor for quantum confinement effect. Moreover, the X-ray Photoelectron Spectroscopy (XPS) study shows the peak of Au 4f 7/2 appears at 86.89 eV, which describes the consistency regarding the size of clusters with XPS peak shift for Au 4f 7/2 value. In addition, the full width half maximum (FWHM) increases accordingly by decreasing the size of clusters.
研究领域:
纳米技术
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材料科学
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物理化学
✓ 已验证
产品关联
DOI
高影响因子
RSC Advances
·
2014
·Vol. 4
·期 91
·50277-50284
·
IF 3.708
Zonghai Shi,Yunshan Zhou,Lijuan Zhang,Cuncun Mu,Haizhou Ren,Daf ul Hassan,Di Yang,Hafiz Muhammad Asif
Three new supramolecular compounds [H2TPP]1.5[SW11VO40]·5CH3CN·4H2O 1, [H2TPP]2[SW10V2O40]·4CH3CN·3H2O 2, and [H2TPP][SW12O40]·4H2O 3 composed of [H2TPP]2+ cation and vanadium substituted Keggin-type polyoxometalate (POM) anion [SW12−nVnO40](2+n)− (n = 0–2) were prepared and characterized. The third-order nonlinear optical (NLO) and optical limiting (OL) properties of resulting hybrids were studied by using an Nd:YAG laser at 532 nm with a pulse duration of τ = 7 ns. The results demonstrate that all of these supramolecular compounds have significant nonlinear reverse saturated absorption, self-defocusing behavior, and good OL performance, especially for compound 1, which has a second hyperpolarizability γ value of 7.05 × 10−29 (esu) and exhibits a comparable OL performance with the most well-known OL materials such as In(Pc*)Cl indicating that they are potentially excellent NLO materials. Remarkably, it was also observed that the degree of vanadium substitution in POM anions corresponding to different onset of reduction potential influences the NLO and OL properties of the resulting compounds: third-order NLO and OL properties of compound 2 are inferior to those of compound 1, and are better than those of compound 3. Both their second hyperpolarizability γ values and the OL performance were observed to be inversely proportional to the HOMO–LUMO gaps of the resulting compounds. The excited charge transfer from porphyrin to POM anions in the supramolecular compounds when exposed to laser irradiation is thought to play key role in the enhancement of NLO and OL response.
研究领域:
材料科学
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光学
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化学
✓ 已验证
DOI
高影响因子
JOURNAL OF MOLECULAR STRUCTURE
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2025
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IF 4.7
Hao Ai,Qiushuo Li,Qiong Xu,Xiangying Li,Degen Li,Qiong Wu
To elucidate the modulation mechanism of halogen substitution on the electronic structure and solid-state packing of half-Salen Schiff base complexes, a combination of single-crystal X-ray diffraction, spectroscopic characterization, and density functional theory (DFT) calculations was employed. The research reveals a subtle balance: constrained by the non-planar conformation of the ligand, chloro-substitution results in minimal perturbation of the frontier molecular orbitals (FMOs), with the HOMO-LUMO gap only slightly decreasing from 2.87 eV to 2.80 eV. In stark contrast, the intermolecular interactions are significantly enhanced. Hirshfeld surface analysis and binding energy (ΔE) calculations confirmed that the newly formed C–H···Cl and halogen-π non-covalent interactions increased the pathways for intermolecular interactions, strengthening the dimer binding energy from –23.67 kcal/mol to –25.90 kcal/mol. These findings deepen the understanding of the effects of halogen substitution and provide new experimental and theoretical evidence for the regulation of band gaps and intermolecular interactions in Schiff base complexes .
研究领域:
无机化学
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配位化学
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材料科学
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物理化学
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晶体工程
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理论化学
✓ 已验证
产品关联
DOI
高影响因子
Journal of Environmental Chemical Engineering
·
2025
·
IF 7.2
Yan Hai,Qiyao Cong,Yingnan Pang,Yunxing Zhao,Weilun Yan,Jianfeng Zhang,Jing Liang
Hexavalent chromium and phenol coexist in wastewater and exhibit synergistic toxicity, enhancing biological harmful effects. The integration of Density Functional Theory (DFT) and Machine Learning (ML) offers a promising approach to addressing complex environmental challenges, through bridging macroscopic and microscopic regular analysis. DFT simulations revealed that the tertiary amine (-N(CH 3 ) 2 ) and quaternary ammonium (-N + (CH 3 ) 3 ) groups on D301, carrying positive charges, can assemble phenol-degrading microorganisms through electrostatic interactions. HOMO/LUMO energy and the Fukui function revealed a low energy gap of 0.128 Ha between D301 and Cr(VI), suggesting the potential for spontaneous Cr(VI) reduction by D301. experiments demonstrated that the resin–microorganism composite material could degrade 1500 mg/L of phenol and reduce 20 mg/L of Cr(VI), which is higher than most of the currently reported co-removal levels. Using Bayesian regression, a synergistic metabolic model is established to predict the removal performance. The resin-microbe system can remove 34–36 % of 1800 mg/L phenol under 20 mg/L Cr(VI), with a prediction error of less than 5 %. This study, through DFT and integrated ML, revealed the active sites of the resin and constructed a co-metabolism model of phenol and Cr(VI), providing a new strategy for material design and microbial assembly in the removal of co-contaminants.
研究领域:
环境科学
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计算化学
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机器学习应用
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微生物生物技术
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水处理技术
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）