MATERIALS RESEARCH BULLETIN
·
2021
·
IF 4.641
Jiayu Li,Jiqing Lv,Feng Shi,Ze-Ming Qi,Runhao Han,Jing Wang
Double perovskite structured Ba(Mg 1/2 Mo 1/2 )O 3 (BMM) ceramics were prepared by traditional solid sintering methods at different sintering temperatures (T s =1250–1325 °C). X-ray diffraction (XRD) data proved a 1:1 ordered face-centered cubic lattice (Fm-3 m), and the ceramic sintered at 1300 °C obtained maximum relative density. The lattice vibration characteristics were identified by Raman spectroscopy and far-infrared reflection spectroscopy. Based on the far-infrared data, a four-parameter semi-quantum model (FPSQ) was applied to calculate the intrinsic properties of BMM ceramics, and the obtained results approximated the measured values. The Raman shift of the BMM F 2g (B) mode (attributed to the centrosymmetric vibration of Ba atom) was shown to be negatively correlated with the corrected permittivity and Ba-O bond length. With increasing sintering temperature (T s ), the relative density is positively correlated with the quality factor ( Q × f) , and the change of Ba-O bond length leads to distortion of the oxygen octahedron, which is positively correlated with the dielectric constant. The sintered BMM ceramics obtained their best dielectric properties at 1300 °C ( ε r = 4.987, Q × f = 23,069 GHz, f = 11.16 GHz).
研究领域:
材料科学
·
物理学
✓ 已验证
DOI
高影响因子
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
·
2017
·
IF 3.582
Lingwei Lu,Shuang Ni,Gang Liu,Xiaoxiang Xu
The crystal structure of a photocatalyst generally plays a pivotal role in its electronic structure and catalytic properties . In this work, we synthesized a series of La/Cr co-doped perovskite compounds ATiO 3 (M = Ca, Sr and Ba) via a hydrothermal method . Their optical properties and photocatalytic activities were systematically explored from the viewpoint of their dependence on structural variations, i.e. impact of bond length and bond angles. Our results show that although La/Cr co-doping helps to improve the visible light absorption and photocatalytic activity of these wide band gap semiconductors , their light absorbance and catalytic performance are strongly governed by the Ti O bond length and Ti O Ti bond angle. A long Ti O bond and deviation of Ti O Ti bond angle away from 180° deteriorate the visible light absorption and photocatalytic activity. The best photocatalytic activity belongs to Sr 0.9 La 0.1 Ti 0.9 Cr 0.1 O 3 with an average hydrogen production rate ∼2.88 μmol/h under visible light illumination (λ ≥ 400 nm), corresponding to apparent quantum efficiency ∼ 0.07%. This study highlights an effective way in tailoring the light absorption and photocatalytic properties of perovskite compounds by modifying cations in the A site.
研究领域:
材料科学
·
物理化学
·
能源化学
·
无机化学
·
光催化
✓ 已验证
DOI
高影响因子
Journal of Materials Chemistry A
·
2025
·
IF 9.5
Tianbo Jia,Chaoqiu Chen,Tingting Xu,Shuying Gao,Chenyang Zhang,Chunyang Zhai,Hengcong Tao
Modulation of the electronic microenvironment of copper (Cu) sites during electrochemical carbon dioxide reduction (ECR) is essential for controlling the strength of intermediate adsorption and improving electron transfer. However, precisely regulating the electronic microenvironment around Cu through adjustment of the Cu–O bond length remains a significant challenge. Here, we report a strategy that achieves fine-tuned control over the electronic microenvironment around the active center through lattice compression. Experimental results show that the introduction of Cd alters the Cu–O bond length and the electronic microenvironment around Cu and significantly enhances the adsorption of *CO and *COOH intermediates. Density functional theory calculations reveal that the optimal degree of lattice compression modulates the binding energy of *COOH intermediates, and enhances the d-band center, improving CO2 adsorption. Furthermore, we verified that the structure–activity relationship between bond length change and catalytic activity is consistent with a volcanic-type trend. Remarkably, the O–CuCd-4 catalysts exhibited impressive CO2-to-C2H4 conversion performance (FEC2H4 ≈ 60% and EEC2H4 ≈ 30%) with good stability that matches or exceeds that of most reported Cu-based oxides. This study provides a rational pathway for designing catalysts with precisely modifiable electronic microenvironments, resulting in enhanced CO2 conversion activity and long-term stability.
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产品关联
DOI
高影响因子
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
·
2024
·Vol. 121
·期 37
·e2409201121
·
IF 9.4
Kang Xiao,Bo-Hao Xiao,Jian-Xi Li,Shunsheng Cao,Zhao-Qing Liu
Transition metal oxides ion diffusion channels have been developed for ammonium-ion batteries (AIBs). However, the influence of microstructural features of diffusion channels on the storage and diffusion behavior of NH4+ is not fully unveiled. In this study, by using MnCo2O4 spinel as a model electrode, the asymmetric ion diffusion channels of MnCo2O4 have been regulated through bond length optimization strategy and investigate the effect of channel size on the diffusion process of NH4+. In addition, the reducing channel size significantly decreases NH4+ adsorption energy, thereby accelerating hydrogen bond formation/fracture kinetics and NH4+ reversible diffusion within 3D asymmetric channels. The optimized MnCo2O4 with oxygen vacancies/carbon nanotubes composite exhibits impressive specific capacity (219.2 mAh g–1 at 0.1 A g–1) and long-cycle stability. The full cell with 3,4,9,10-perylenetetracarboxylic diimide anode demonstrates a remarkable energy density of 52.3 Wh kg–1 and maintains 91.9% capacity after 500 cycles. This finding provides a unique approach for the development of cathode materials in AIBs.
研究领域:
材料科学
·
电化学
·
能源存储
✓ 已验证
产品关联
DOI
PubMed
高影响因子
APPLIED CATALYSIS B-ENVIRONMENTAL
·
2024
·
IF 20.2
Yan Liu,Liwen Xing,Yaqi Liu,Dianxing Lian,Mohaoyang Chen,Weiwei Zhang,Ke Wu,Hongdan Zhu,Zhiyi Sun,Wenxing Chen,Peng Wu,Dingsheng Wang,Yongjun Ji
The intrinsic activity of single-atom catalysts is influenced by the local electronic structures of metal centers, with existing modulation strategies limited to adjacent atomic coordination. However, the impacts of support surface geometry on local bonding environment, and thus electronic structures of single-atom centers have rarely been known. Here, we prepared highly curved B,N co-doped carbon-supported ruthenium catalyst with an ultra-low Ru loading of 0.4 wt%, which exhibited an ultrahigh turnover frequency (TOF) of 10 H 2 s −1 (38 times that of Pt/C) and superior stability in alkaline hydrogen evolution reaction (HER). We found that curving support surface induced the strain, resulting in 1.5% compressed Ru-N and 4% stretched Ru-B bonds, leading to the accumulation of positive charge and quenching of spin polarization at Ru sites, thereby achieving the optimal binding of H* and enhanced performance for HER. This work highlights the significant support effects upon the structural design of active sites.
研究领域:
催化
·
材料科学
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化学
·
能源科学
✓ 已验证
产品关联
DOI
高影响因子
Advanced Energy Materials
·
2025
·Vol. 15
·期 34
·2502226
·
IF 26
Mengting Guo,Changping Wang,Yize Niu,Mingyue Ruan,Dong Yang,Fei Wang,Haonan Wang,Nankai Wang,Ying Jiang,Tianyi Li,Yan He,Qiang Li
The high-voltage spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) is a promising cathode material for lithium-ion batteries due to its high energy and power densities, excellent thermal stability, low cost, and environmental benignity. However, the presence of Mn 3+ induces Jahn─Teller (J─T) distortion, leading to Mn─O bond elongation, lattice stress, and degradation of both structural and electrochemical stability during cycling. To address this,a bond-length engineering strategy is proposed by co-doping Fe at the Mn 16d sites and Sb at the vacant 16c positions to suppress the J─T effect and stabilize the crystal structure. Electron paramagnetic resonance (EPR), in situ X-ray diffraction (XRD), and density functional theory (DFT) calculations confirm that the Mn─O bond regulation strategy effectively mitigates MnO 6 octahedral distortion, reduces phase transitions, and enhances structural robustness. Moreover, Sb incorporation expands the lattice, facilitating Li + diffusion. As a result, the optimized FeSb-LNMO delivers remarkable electrochemical performance, retaining 98% of its initial capacity after 200 cycles at 1C, and achieving 85.6% capacity retention over 1000 cycles at 5C. This work introduces a novel bond-length engineering approach via multi-site doping to overcome degradation in high-voltage LNMO, enabling ultra-fast charging and long-term cycling stability.
研究领域:
材料科学
·
电化学
·
储能
·
电池技术
·
固态化学
✓ 已验证
产品关联
DOI
高影响因子
MICROCHEMICAL JOURNAL
·
2023
·
IF 4.8
Tian Yang,Zhong Zhang,Fangjian Ning,Li Yuan,Xingbin Yang,Liping Luo
To intensively investigate the antioxidant property of flavonoids and their different phenolic hydroxyl groups, we selected six types of typical flavonoids and carried out experimental analysis and quantum chemical calculations. By calculating the Mulliken charges, frontier molecular orbitals, molecular dipole moments, and interaction model hydrogen bond lengths of the compounds, the theoretical analysis results were compared with the free radical scavenging assays. Results show that the three flavonoids with different numbers of hydroxyl groups on the B ring are ranked in antioxidant activity as myricetin > quercetin > kaempferol. The glycoside linked in the C ring has a great effect on bioavailability, and the antioxidant activity is ranked as quercetin > isoquercetin > rutin. Besides, the results of the novel interaction model calculations show that quercetin with an meta -hydroxy group on the B ring structure has stronger antioxidant capacity than morin with an ortho -hydroxy group. The theoretical evaluation method established in this work is expected to provide new ideas and references for the evaluation of antioxidant properties of natural active substances from the electronic structure perspective.
研究领域:
化学
·
药理学
·
生物化学
✓ 已验证
产品关联
DOI
高影响因子
ADVANCED MATERIALS
·
2025
·
IF 26.8
Yongbo Fan,Wanbo Qu,Ke Xu,Xiyang Wang,Jie Dai,Yao Su,Yuxin Jia,Lin Lei,Shuwen Zhu,Luwei Peng,Yuxuan Yang,Saiwei Luan,Yang Zhang,Lei Zhang,Shuhui Yu,Molly Meng-Jung Li,Weijia Wang,Huiqing Fan,Haijun Wu,Houbing Huang,Haitao Huang
Toxic lead-based dielectrics dominate high-performance capacitors, creating urgent environmental and supply-chain challenges. Multi-polar order engineering is deployed to create an industrially scalable lead-free perovskite achieving simultaneous record efficiency (η ≈ 95%) and energy density (12 J cm −3 ). Phase-field simulations are also used to guide micro-to-nano domain design to construct switchable polar nano region that delay polarization saturation. Crucially, sub-angstrom electronic state optimization – previously unexplored in energy storage dielectrics – is revealed as pivotal: synchrotron XAS quantifies Nb-O dipole ionicity enhancement via electronic polarization, while atomic-resolution electron microscopy statistically confirms bond-length homogenization and distortion reduction that structurally anchor this effect. This hierarchical atomic-to-electronic control reshapes the electrical microstructure, enabling unified charge dynamics (validated by DRT analysis) that deliver ultrafast field response (<32 ns discharge) and exceptional thermal resilience (< ±4% current fluctuation, 25–150 °C). Fabricated from commodity precursors, the material eliminates the reliance on rare-earth precursors that are common in PLZT production, significantly lowering costs while mitigating environmental impacts. Overall, this work establishes a sustainable pathway for grid-scale power electronics.
研究领域:
材料科学
·
能量存储
·
介电材料
·
可持续电子学
·
纳米材料
·
电子结构工程
✓ 已验证
产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）