INORGANICA CHIMICA ACTA
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2023
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IF 2.8
Shun-Ping Zhao,Xu-lin Cui,Qiang-hong Yu,Yu Guo,Jie Wang,Heng Xu
Hybrid materials of lead halide have numerous structural variations and superior optoelectronic capabilities. The hybrid crystal 1 prepared by the hybrid halogen method has the chemical formula [ p -F-Bz-1-APy][Pb 2 Br 3.2 I 2.8 ] (C 24 H 20 F 2 N 4 Br 3.2 I 2.8 Pb 2 ) ( p -F-Bz-1-APy = p -fluoro-phenyl-1-aminopyridinium) with a space group of P 2 1 / c , two unequal [F1/F2-Bz-1-APy] + cations, and a heterogeneous double-chain inorganic layer made of edge-sharing Pb 2 Br 3.2 I 2.8 octahedron. The two cations adopt a lower-energy and more stable structural configuration, according to potential energy scans of the dihedral angles of the benzene and pyridine rings. The stacked structures are held together by a variety of intermolecular interactions, including hydrogen bonds (anion-cation, cation-cation), stacking (cation-cation), and the rare C-F2…π halo-bond. Hirshfeld surface analysis quantifies intermolecular interactions, revealing that interactions involving Br atoms and [F2-Bz-1-APy] + cations contribute more to the formation of stacking structures than interactions involving I atoms and [F1-Bz-1-APy] + cations. The logarithmic derivative method clearly reveals two dielectric relaxation processes, one in the low frequency region (<10 2 Hz) masked by the DC conductance and one in the high frequency region (10 2 -10 7 Hz), which were then fitted by the Arrhenius formula to obtain their corresponding activation energies of 77.75 KJ/mol and 144.14 KJ/mol, respectively. Our research offers inspiration and a framework for the development of novel lead halide-based optoelectronic materials and dielectric analyses.
研究领域:
材料科学
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物理化学
✓ 已验证
DOI
高影响因子
Solar RRL
·
2022
·Vol. 6
·期 12
·2200862
·
IF 9.173
Kai Wang,Bo Yu,Changqing Lin,Ruohe Yao,Zuorong Nie,Hong Wang,Huangzhong Yu
The rapid development of perovskite solar cells (PSCs) perovskite is inseparable from the investigation of plentiful new additive materials. Herein, a conjugated organic material called TPD-Br containing two carbonyl groups and Br atoms is synthesized. TPD-Br with Lewis-base groups can provide excellent passivation for defects between perovskite layer and electron transport layer. Furthermore, Br atom can also interact with iodine ions via halogen bonds. TPD-Br passivates the perovskite defects because it can interact with undercoordinated Pb 2+ ions by forming Pb O bond, lower defect density and larger grain size occur in the perovskite can be obtained. Consequently, high-quality perovskite films with fewer defects can be fabricated. The PSCs with TPD-Br additive achieve a champion power conversion efficiency of 20.74%. These results illustrate that TPD-Br, as a superior passivate defect additive, can improve the performance and stability of PSCs.
研究领域:
材料科学
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能源技术
✓ 已验证
产品关联
DOI
高影响因子
Chem
·
2023
·
IF 23.5
Pei Li,Xinliang Li,Ying Guo,Ao Chen,Rong Zhang,Yue Hou,Qi Xiong,Yanbo Wang,Ze Chen,Jiaxiong Zhu,Minshen Zhu,Chunyi Zhi
Anionic redox reactions would achieve a higher capacity than typical transition-metal-oxide cathodes, offering low-cost chemistry for advanced lithium-ion batteries. Li-Cl 2 chemistry using anionic redox reactions of Cl 0/−1 shows superior operation voltage (∼3.8 V) and capacity (756 mAh g −1 ). However, a redox-active and reversible chlorine cathode has not been developed in organic electrolyte-based lithium-ion batteries. Chlorine ions bonded by ionic bonding hardly dissolve in organic electrolytes, imposing a thermodynamic barrier for redox reactions. Meanwhile, chlorine gas is easily formed during oxidation. Herein, we report an interhalogen compound, iodine trichloride (ICl 3 ), as the cathode to address these two issues. In situ and ex situ spectroscopy data and calculations reveal that reduced Cl − ions are partially dissolved in the electrolyte, and oxidized Cl 0 is anchored by forming interhalogen bonds. A reversible Li-Cl 2 delivers a specific capacity of 302 mAh g −1 at 425 mA g −1 and a 73.8% capacity retention at 1,250 mA g −1 .
研究领域:
材料科学
·
电化学
✓ 已验证
产品关联
DOI
高影响因子
JOURNAL OF PHYSICAL CHEMISTRY A
·
2017
·
IF 2.847
Peiwen Wang,Nan Zhao,Yizhen Tang
Methyl iodine (CH3I) and carbon tetrachloride (CCl4) are both important volatile precursors for atmospheric ozone destruction. CH3I and CCl4 can act as halogen bond donors to form molecular complexes with atmospheric organic species, such as 2,5-dihydrofuran, tetrahydrofuran, and acetone. This study characterized the halogen bonds in the CH3I and CCl4 complexes using matrix isolation infrared spectroscopy and density functional theory calculations. With the combination of vibrational frequencies in spectra and the calculated interaction energies, frequencies and atoms-in-molecules analyses, we confirmed the formation of halogen-bonded complexes. CH3I as a halogen-bond donor is comparable or slightly weaker than CCl4, and furans involving ether oxygens are better halogen acceptors than acetone. The results help to understand the possibilities of formation of atmospheric molecular complexes that may influence the atmospheric chemical activities and enhance the aerosol formation.
研究领域:
物理化学
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大气化学
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光谱学
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量子化学计算
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分子间作用力
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环境化学
✓ 已验证
DOI
高影响因子
危险品化学品经营许可证（带存储）