APPLIED CATALYSIS B-ENVIRONMENTAL
·
2025
·
IF 21.1
Guangfu Wang,Danlian Huang,Min Cheng,Li Du,Hai Huang,Ruihao Xiao,Wenbo Xu,Ruijin Li,Wei Zhou
This work elucidated the mechanism of selective oxidation and conversion between singlet oxygen ( 1 O 2 ) and sulfadiazine structures (SDs) by introducing local descriptors in the density functional theory. Based on the kinetic method, the quantitative structure-activity relationship (QSAR) between the molecular structure and the oxidation rates of reactive species (RSs) in peroxymonosulfate activation system to SDs was established. Results indicate that the second-order reaction rate of 1 O 2 , rather than the radicals, is well correlated with the electrophilic reactivity of the local amino group in the SDs (e.g., Fukui index and local nucleophilicity, Mantel’r = 0. 836 ~ 0.998), while the overall descriptors are weak (e.g., E HOMO and ionization potential). Besides, the transformation of SDs to SO 2 extrusion products or aniline nitrated products depends not only on the RSs involved, but this electrophilic reactivity. The study advances the application of local descriptors in QSAR analysis and reveals the oxidation differences among RSs.
研究领域:
环境科学
·
化学
·
药理学
✓ 已验证
产品关联
DOI
高影响因子
ENVIRONMENTAL SCIENCE & TECHNOLOGY
·
2023
·
IF 11.4
Zhenyu Chen,Lu Zhan,Zhenming Xu
Bromine removal is significant in the recycling of waste printed circuit boards (WPCBs). This study found that the critical factors limiting the debromination efficiency of conventional pyrolysis are the formation of coke impeding mass transfer and conversion of bromine into less volatile species, such as coking-Br and copper bromide. According to frontier molecular orbital analysis and thermodynamic equilibrium analysis, C–O bonds of resin are sites prone to electrophilic reactions and copper bromide in residue may undergo hydrolysis; therefore, introducing H2O during pyrolysis was a feasible method for thorough debromination. Through pyrolysis in a water vapor atmosphere, the diffusion limitation of debromination was overcome, and resin was converted into light components; thereby, rapid and deep removal of bromine was achieved. The result indicated that 99.7% of bromine was removed, and the residue could be used as a clean secondary resource. According to life-cycle assessment, pyrolysis of WPCBs in water vapor could be expected to reduce 77 Kt of CO2 emission and increase financial benefits by 60 million dollars, annually.
研究领域:
环境科学
·
化学工程
·
材料科学
·
可持续性
✓ 已验证
DOI
PubMed
高影响因子
Nature Energy
·
2025
·
IF 60.1
Ma Yongming,Liu Jiale,Chen Xiayan,Zhao Xinran,Qi Jianhang,She Bin,Liu Shuang,Jiang Youyu,Sheng Yusong,Han Chuanzhou,Zhang Guodong,Xie Jiayu,Chen Kai,Cheng Yanjie,Xiang Junwei,Yang Li-Ming,Zhou Yang,Ling Furi,Zhou Yinhua,Mei Anyi,Han Hongwei
Hole-conductor-free printable mesoscopic perovskite solar cells, fabricated by infiltrating perovskite into the preprinted porous TiO 2 /ZrO 2 /carbon triple-layer scaffold, offer an approach for the industrial production of photovoltaic panels. Here we introduce a reactive post-processing strategy using hexamethylene diisocyanate to enable efficient collection and transport of holes from the perovskite to the carbon electrode. Hexamethylene diisocyanate reacts with excess organic cations at the perovskite crystal terminations through an electrophilic reaction and reconstructs the grain boundaries and the back interface. The treatment passivates defects, facilitates hole transport in perovskite and enhances hole transfer from the perovskite to the carbon electrode. We achieve an efficiency of 23.2% for the laboratory-size device with an aperture area of 0.1 cm 2 and 19.4% for the minimodule with an aperture area of 57.3 cm 2 . The devices retain 95% of their initial efficiency after 900 h of continuous operation at the maximum power point under elevated temperatures of 55 ± 5 °C.
研究领域:
光伏技术
·
材料科学
·
钙钛矿太阳能电池
·
电化学
·
半导体器件
✓ 已验证
产品关联
DOI
高影响因子
PROCESS SAFETY AND ENVIRONMENTAL PROTECTION
·
2023
·
IF 7.8
Hang Yao,Lei Ni,Yinshan Liu,Gang Fu,Juncheng Jiang,Zhen Cheng,Yuqing Ni,Zhiquan Chen
The exothermic pattern of m-xylene nitration with mixed acid in semi-batch mode was studied by reaction calorimetry . Adiabatic temperature rise ( Δ T ad ) and reaction enthalpy ( ∆ H ) were obtained to identify the thermal hazard. Process conditions including stirring rate, reaction temperature and strength of mixed acid were studied to optimize the reaction. Optimal yield (95.5%) was reached under the conditions of sufficient stirring rate, 70% strength of mixed acid and reaction temperature of 40 °C. Meanwhile, the thermal stability of nitration products was investigated by differential scanning calorimetry (DSC) and accelerating rate calorimetry (ARC). Pyrolysis kinetic parameters were calculated under non-isothermal and adiabatic conditions . Furthermore, the maximum temperature of the runaway system for synthesis reaction ( MTSR ) was determined to analyze the reaction hazard. The thermal risk of nitration of m-xylene was also assessed by the risk matrix and Stoessel criticality diagram. In addition, the nitration mechanism of m-xylene was presented. The active site for the electrophilic reaction of m-xylene was predicted via theoretical approach which was in consistent with the selectivity obtained by the experiment. These findings provide guidance for the safe operation of m-xylene nitration and can be used for further scale-up.
研究领域:
化工工程
·
热安全
·
过程优化
·
反应动力学
·
风险评估
✓ 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）