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Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic compounds

Miao Li, Jian Li, Yuchen Lu, Cenyang Han, Xiaoxuan Wei, Guangcai Ma, Haiying Yu

《环境科学与工程前沿（英文）》 2021年 第15卷 第2期 doi: 10.1007/s11783-020-1316-z

摘要： Abstract • A predictive model for storage lipid/water distribution coefficient was developed. • The model yields outstanding fitting performance, robustness, and predictive ability. • Hydrophobic and electrostatic interactions and molecular size dominate log Klip/w. • The model can be used in a wide application domain to predict log Klip/w values. The distribution of organic compounds in stored lipids affects their migration, transformation, bioaccumulation, and toxicity in organisms. The storage lipid/water distribution coefficient (log Klip/w) of organic chemicals, which quantitatively determines such distribution, has become a key parameter to assist their ecological security and health risk. Due to the impossibility to measure Klip/w values for a huge amount of chemicals, it is necessary to develop predictive approaches. In this work, a quantitative structure-property relationship (QSPR) model for estimating log Klip/w values of small organic compounds was constructed based on 305 experimental log Klip/w values. Quantum chemical descriptors and n-octanol/water partitioning coefficient were employed to characterize the intermolecular interactions that dominate log Klip/w values. The hydrophobic and electrostatic interactions and molecular size have been found to play important roles in governing the distribution of chemicals between lipids and aqueous phases. The regression (R2 = 0.959) and validation (Q2 = 0.960) results indicate good fitting performance and robustness of the developed model. A comparison with the predictive performance of other commercial software further proves the higher accuracy and stronger predictive ability of the developed Klip/w predictive model. Thus, it can be used to predict the Klip/w values of cycloalkanes, long-chain alkanes, halides (with fluorine, chlorine, and bromine as substituents), esters (without phosphate groups), alcohols (without methoxy groups), and aromatic compounds.

关键词： Storage lipid/water distribution coefficient     log Klip/w     Organic compounds     QSPR     Quantum chemical descriptors    

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NiFeRuO<sub><i>xi>sub> nanosheets on Ni foam as an electrocatalyst for efficient

《化学科学与工程前沿（英文）》 2023年 第17卷 第11期   页码 1698-1706 doi: 10.1007/s11705-023-2334-8

摘要： The electrocatalyst NiFeRuOx/NF, comprised of NiFeRuOx nanosheets grown on Ni foam, was synthesized using a hydrothermal process followed by thermal annealing. NiFeRuOx/NF displays high electrocatalytic activity and stability for overall alkaline seawater splitting: 98 mV@ 10 mA∙cm−2 in hydrogen evolution reaction, 318 mV@ 50 mA∙cm−2 in oxygen evolution reaction, and a cell voltage of 1.53 V@ 10 mA∙cm−2, as well as 20 h of durability. A solar-driven system containing such a bifunctional NiFeRuOx/NF has an almost 100% Faradaic efficiency. The NiFeRuOx coating around Ni foam is an anti-corrosion layer and also a critical factor for enhancement of bifunctional performances.

关键词： NiFeRuOx nanosheets     Ni foam     electrocatalysis     overall seawater splitting     solar-driven system    

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H<sub>2sub> 对Pt-Ba-Ce /γ-Al<sub>2sub>O<sub>3sub> 催化剂NO<sub><i>xi>sub> 存储和还原机理的影响研究 Article

王攀, 裔静, 孙川, 罗鹏, 雷利利

《工程（英文）》 2019年 第5卷 第3期   页码 568-575 doi: 10.1016/j.eng.2019.02.005

摘要：

本研究采用浸渍法制备了Pt-Ba-Ce/γ-Al<sub>2sub>O<sub>3sub>催化剂，利用实验评价了H<sub>2sub> 对NSR（NO<sub>xsub> storage and reduction）催化剂存储和还原机理的影响，并采用综合表征技术研究了Pt-Ba-Ce /γ-Al<sub>2sub>O<sub>3sub结果表明，透射电子显微镜（TEM）显示X 射线衍射（XRD）光谱中观察到的PtO<sub>xsub>、CeO<sub>2sub> 和BaCO<sub>3sub> 峰很好地分散在在NO<sub>xsub> 完全存储- 还原实验中，NO<sub>2sub> 产量的增加使NO<sub>xsub> 的存储能力在250~350 ℃ 的温度范围内大大提高在NO<sub>xsub> 吸附和脱附循环实验中，随着H<sub>2sub>暴露时间（30 s、45 s 和60 s）延长，NO<sub>xsub> 的存储效率和转化率增加

关键词： Pt–Ba–Ce/γ-Al<sub>2sub>O<sub>3sub> 催化剂，物理化学性质，NO<sub><i>xi>sub>存储和还原，NO<sub><i>xi>sub> 排放，H<sub>2sub> 还原剂    

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NO<sub><i>xi>sub> and H<sub>2sub>S formation in the reductive zone of air-staged combustion of

Jinzhi CAI, Dan LI, Denggao CHEN, Zhenshan LI

《能源前沿（英文）》 2021年 第15卷 第1期   页码 4-13 doi: 10.1007/s11708-020-0804-y

摘要： Low NO combustion of blended coals is widely used in coal-fired boilers in China to control NO emission; thus, it is necessary to understand the formation mechanism of NO and H S during the combustion of blended coals. This paper focused on the investigation of reductive gases in the formation of NO and H S in the reductive zone of blended coals during combustion. Experiments with Zhundong (ZD) and Commercial (GE) coal and their blends with different mixing ratios were conducted in a drop tube furnace at 1200°C–1400°C with an excessive air ratio of 0.6–1.2. The coal conversion and formation characteristics of CO, H S, and NO in the fuel-rich zone were carefully studied under different experimental conditions for different blend ratios. Blending ZD into GE was found to increase not only the coal conversion but also the concentrations of CO and H S as NO reduction accelerated. Both the CO and H S concentrations inblended coal combustion increase with an increase in the combustion temperature and a decrease in the excessive air ratio. Based on accumulated experimental data, one interesting finding was that NO and H S from blended coal combustion were almost directly dependent on the CO concentration, and the CO concentration of the blended coal combustion depended on the single char gasification conversion.Thus, CO, NO , and H S formation characteristics from blended coal combustion can be well predicted by single char gasification kinetics.

关键词： blended coal combustion     NOx formation     H2S formation     air staged combustion    

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通过<i> B i>位Ta置换对<i> AB i> O<sub>4sub>型EuNbO<sub>4sub>的热学和力学性质进行优化 Article

陈琳, 冯晶

《工程（英文）》 2020年 第6卷 第2期   页码 177-184 doi: 10.1016/j.eng.2019.12.006

摘要：

铁弹性的ABO<sub>4sub>型RETaO<sub>4sub>陶瓷和RENbO<sub>4sub>陶瓷（RE表示稀土）是具有潜在应用价值的热障涂层（TBC）材料，结果显示， RETaO<sub>4sub>陶瓷的力学性质优于RENbO<sub>4sub>陶瓷的力学性质。在本研究中，我们通过B位钽（Ta）置换对利用固相法（SSR）制备的EuNbO<sub>4sub>陶瓷的热学和力学性质进行优化。;5 K−1（1200 ℃）； EuNbO<sub>4sub>陶瓷的热导率被降低至1.52 W·K–1&研究结果表明，通过B位Ta置换能够有效优化EuNbO<sub>4sub>的热学和力学性质，从而使得此种材料在将来可成为一种高温结构陶瓷材料。

关键词： 热障涂层，稀土铌酸盐，置换，热导率，热膨胀系数，杨氏模量    

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Accounting for the uncertainties in the estimation of average shear wave velocity using – correlations

《结构与土木工程前沿（英文）》 2021年 第15卷 第5期   页码 1199-1208 doi: 10.1007/s11709-021-0749-1

摘要： Site-specific seismic hazard analysis is crucial for designing earthquake resistance structures, particularly in seismically active regions. Shear wave velocity ( V S) is a key parameter in such analysis, although the economy and other factors restrict its direct field measurement in many cases. Various V S–SPT– N correlations are routinely incorporated in seismic hazard analysis to estimate the value of V S. However, many uncertainties question the reliability of these estimated V S values. This paper comes up with a statistical approach to take care of such uncertainties involved in V S calculations. The measured SPT– N values from all the critical boreholes were converted into statistical parameters and passed through various correlations to estimate V S at different depths. The effect of different soil layers in the boreholes on the Vs estimation was also taken into account. Further, the average shear wave velocity of the top 30 m soil cover ( V S30) is estimated after accounting for various epistemic and aleatoric uncertainties. The scattering nature of the V S values estimated using different V S– N correlations was reduced significantly with the application of the methodology. Study results further clearly demonstrated the potential of the approach to eliminate various uncertainties involved in the estimation of V S30 using general and soil-specific correlations.

关键词： uncertainties     V S– N correlations     V S30     SPT data     statistical methodology    

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Superior performance in visible-light-driven hydrogen evolution reaction of three-dimensionally ordered macroporous SrTiO decorated with ZnCdS

《化学科学与工程前沿（英文）》 2021年 第15卷 第6期   页码 1561-1571 doi: 10.1007/s11705-021-2089-z

摘要： It is of broad interest to develop emerging photocatalysts with excellent light-harvesting capacity and high charge carrier separation efficiency for visible light photocatalytic hydrogen evolution reaction. However, achieving satisfying hydrogen evolution efficiency under noble metal-free conditions remains challenging. In this study, we demonstrate the fabrication of three-dimensionally ordered macroporous SrTiO3 decorated with ZnxCd1−xS nanoparticles for hydrogen production under visible light irradiation (λ>420 nm). Synergetic enhancement of photocatalytic activity is achieved by the slow photon effect and improved separation efficiency of photogenerated charge carriers. The obtained composites could afford very high hydrogen production efficiencies up to 19.67 mmol·g−1·h−1, with an apparent quantum efficiency of 35.9% at 420 nm, which is 4.2 and 23.9 times higher than those of pure Zn0.5Cd0.5S (4.67 mmol·g−1·h−1) and CdS (0.82 mmol·g−1·h−1), respectively. In particular, under Pt-free conditions, an attractive hydrogen production rate (3.23 mmol·g−1·h−1) was achieved, providing a low-cost and high-efficiency strategy to produce hydrogen from water splitting. Moreover, the composites showed excellent stability, and no obvious loss in activity was observed after five cycling tests.

关键词： three-dimensionally ordered macroporous SrTiO3     ZnxCd1–xS     visible light     hydrogen production     promotion mechanism    

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CeO doping boosted low-temperature NH-SCR activity of FeTiO catalyst: A microstructure analysis and reaction mechanistic study

《环境科学与工程前沿（英文）》 2022年 第16卷 第5期 doi: 10.1007/s11783-022-1539-2

摘要：

• CeO2 doping significantly improved low-temperature NH3-SCR activity on FeTiOx.

关键词： NH3-SCR     CeO2 doping     Low-temperature NOx removal     Improved redox property     In situ XAFS analysis    

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Chemical poison and regeneration of SCR catalysts for NO<sub><i>xi>sub>

Junhua LI,Yue PENG,Huazhen CHANG,Xiang LI,John C. CRITTENDEN,Jiming HAO

《环境科学与工程前沿（英文）》 2016年 第10卷 第3期   页码 413-427 doi: 10.1007/s11783-016-0832-3

摘要： Selective catalytic reduction (SCR) of NO with NH is an effective technique to remove NO from stationary sources, such as coal-fired power plant and industrial boilers. Some of elements in the fly ash deactivate the catalyst due to strong chemisorptions on the active sites. The poisons may act by simply blocking active sites or alter the adsorption behaviors of reactants and products by an electronic interaction. This review is mainly focused on the chemical poisoning on V O -based catalysts, environmental-benign catalysts and low temperature catalysts. Several common poisons including alkali/alkaline earth metals, SO and heavy metals etc. are referred and their poisoning mechanisms on catalysts are discussed. The regeneration methods of poisoned catalysts and the development of poison-resistance catalysts are also compared and analyzed. Finally, future research directions in developing poisoning resistance catalysts and facile efficient regeneration methods for SCR catalysts are proposed.

关键词： flue gas     DeNOx     SCR catalyst     poison and regeneration    

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Recent advances in special morphologic photocatalysts for NO removal

《环境科学与工程前沿（英文）》 2022年 第16卷 第11期 doi: 10.1007/s11783-022-1573-0

摘要：

● Systematic information of recent progress in photocatalytic NO x removal is provided.

关键词： NOx removal     Photocatalyst     Graphene     C3N4     Bi-based compounds.    

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Tailoring the simultaneous abatement of methanol and NO on Sb-Ce-Zr catalysts via copper modification

《环境科学与工程前沿（英文）》 2022年 第16卷 第10期 doi: 10.1007/s11684-022-1565-0

摘要：

● Cu addition enhances CH3OH oxidation and alleviates its inhibitory effect on SCR.

关键词： Copper modification     Sb-CeZr2Ox catalyst     NOx     Methanol     Simultaneous removal    

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<i>Ni>-Positive ion activated rapid addition and mitochondrial targeting ratiometric fluorescent probesfor <i>in vivoi> cell H<sub>2sub>S imaging

Yan Shi, Fangjun Huo, Yongkang Yue, Caixia Yin

《化学科学与工程前沿（英文）》 2022年 第16卷 第1期   页码 64-71 doi: 10.1007/s11705-021-2048-8

摘要： Heterocyclic compound quinoline and its derivatives exist in natural compounds and have a broad spectrum of biological activity. They play an important role in the design of new structural entities for medical applications. Similarly, indoles and their derivatives are found widely in nature. Amino acids, alkaloids and auxin are all derivatives of indoles, as are dyes, and their condensation with aldehydes makes it easy to construct reaction sites for nucleophilic addition agents. In this work, we combine these two groups organically to construct a rapid response site (within 30 s) for H S, and at the same time, a ratiometric fluorescence response is presented throughout the process of H S detection. As such, the lower detection limit can reach 55.7 nmol/L for H S. In addition, cell imaging shows that this probe can be used for the mitochondrial targeted detection of endogenous and exogenous H S. Finally, this probe application was verified by imaging H S in nude mice.

关键词： heterocyclic compound     hydrogen sulfide     ratiometric     mitochondrial targeted    

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><i>In situi> growth of phosphorized ZIF-67-derived amorphous CoP/Cu<sub>2sub>O@CF electrocatalyst

《化学科学与工程前沿（英文）》 2023年 第17卷 第10期   页码 1430-1439 doi: 10.1007/s11705-023-2320-1

摘要： Transition metal phosphides have been extensively studied for catalytic applications in water splitting. Herein, we report an in situ phosphorization of zeolitic imidazole frameworks (ZIF-67) to generate amorphous cobalt phosphide/ZIF-67 heterojunction on a self-supporting copper foam (CF) substrate with excellent performance for hydrogen evolution reaction (HER). The needle-leaf like copper hydroxide was anchored on CF surface, which acted as implantation to grow ZIF-67. The intermediate product was phosphorized to obtain final electrocatalyst (CoP/Cu2O@CF) with uniform particle size, exhibiting a rhombic dodecahedron structure with wrinkles on the surface. The electrochemical measurement proved that CoP/Cu2O@CF catalyst exhibited excellent HER activity and long-term stability in 1.0 mol·L–1 KOH solution. The overpotential was only 62 mV with the Tafel slope of 83 mV·dec–1 at a current density of 10 mA·cm–2, with a large electrochemical active surface area. It also showed competitive performance at large current which indicated the potential application to industrial water electrolysis to produce hydrogen. First-principle calculations illustrated that benefit from the construction of CoP/ZIF-67 heterojunction, the d-band center of CoP downshifted after bonding with ZIF-67 and the Gibbs free energy (ΔGH*) changed from –0.18 to –0.11 eV, confirming both decrease in overpotential and excellent HER activity. This work illustrates the efficient HER activity of CoP/Cu2O@CF catalyst, which will act as a potential candidate for precious metal electrocatalysts.

关键词： CoP/Cu2O@CF     electrocatalyst     phosphorization     HER     DFT    

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Photosynthesis and related metabolic mechanism of promoted rice (<i>Oryza sativai> L.) growth by TiO<sub>2sub> nanoparticles

Yingdan Zhang, Na Liu, Wei Wang, Jianteng Sun, Lizhong Zhu

《环境科学与工程前沿（英文）》 2020年 第14卷 第6期 doi: 10.1007/s11783-020-1282-5

摘要： Abstract • The rice growth was promoted by nano-TiO2 of 0.1–100 mg/L. • Nano-TiO2 enhanced the energy storage in photosynthesis. • Nano-TiO2 reduced energy consumption in carbohydrate metabolism and TCA cycle. Titanium dioxide nanoparticle (nano-TiO2), as an excellent UV absorbent and photo-catalyst, has been widely applied in modern industry, thus inevitably discharged into environment. We proposed that nano-TiO2 in soil can promote crop yield through photosynthetic and metabolic disturbance, therefore, we investigated the effects of nano-TiO2 exposure on related physiologic-biochemical properties of rice (Oryza sativa L.). Results showed that rice biomass was increased >30% at every applied dosage (0.1–100 mg/L) of nano-TiO2. The actual photosynthetic rate (Y(II)) significantly increased by 10.0% and 17.2% in the treatments of 10 and 100 mg/L respectively, indicating an increased energy production from photosynthesis. Besides, non-photochemical quenching (Y(NPQ)) significantly decreased by 19.8%–26.0% of the control in all treatments respectively, representing a decline in heat dissipation. Detailed metabolism fingerprinting further revealed that a fortified transformation of monosaccharides (D-fructose, D-galactose, and D-talose) to disaccharides (D-cellobiose, and D-lactose) was accompanied with a weakened citric acid cycle, confirming the decrease of energy consumption in metabolism. All these results elucidated that nano-TiO2 promoted rice growth through the upregulation of energy storage in photosynthesis and the downregulation of energy consumption in metabolism. This study provides a mechanistic understanding of the stress-response hormesis of rice after exposure to nano-TiO2, and provides worthy information on the potential application and risk of nanomaterials in agricultural production.

关键词： Nano-TiO2     Rice     Photosynthesis     Metabolomics     Energy storage    

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Effects of Pd doping on N

Mingxin Dong, Jun Wang, Jinxin Zhu, Jianqiang Wang, Wulin Wang, Meiqing Shen

《环境科学与工程前沿（英文）》 2017年 第11卷 第6期 doi: 10.1007/s11783-017-0976-9

摘要： N O is a powerful greenhouse gas and plays an important role in destructing the ozone layer. This present work investigated the effects of Pd doping on N O formation over Pt/BaO/Al O catalyst. Three types of catalysts, Pt/BaO/Al O , Pt/Pd mechanical mixing catalyst (Pt/BaO/Al O +Pd/Al O ) and Pt-Pd co-impregnation catalyst (Pt-Pd/BaO/Al O ) were prepared by incipient wetness impregnation method. These catalysts were first evaluated in NSR activity tests using H /CO as reductants and then carefully characterized by BET, CO chemisorption, CO-DRIFTs and H -TPR techniques. In addition, temperature programmed reactions of NO with H /CO were conducted to obtain further information about N O formation mechanism. Compared with Pt/BaO/Al O , (Pt/BaO/Al O +Pd/Al O ) produced less N O and more NH during NO storage and reduction process, while an opposite trend was found over (Pt-Pd/BaO/Al O +Al O ). Temperature programmed reactions of NO with H /CO results showed that Pd/Al O component in (Pt/BaO/Al O +Pd/Al O ) played an important role in NO reduction to NH , and the formed NH could reduce NO to N leading to a decrease in N O formation. Most of N O formed over (Pt-Pd/BaO/Al O +Al O ) was originated from Pd/BaO/Al O component. H -TPR results indicated Pd-Ba interaction resulted in more difficult-to-reduce PdO species over Pd/BaO/Al O , which inhibits the NO dissociation and thus drives the selectivity to N O in NO reduction.

关键词： NOx storage reduction     Pt/BaO/Al2O3     Pd doping     N2O formation     Optimization    

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标题 作者 时间 类型 操作

Developing the QSPR model for predicting the storage lipid/water distribution coefficient of organic compounds

Miao Li, Jian Li, Yuchen Lu, Cenyang Han, Xiaoxuan Wei, Guangcai Ma, Haiying Yu

期刊论文

NiFeRuO<sub><i>xi>sub> nanosheets on Ni foam as an electrocatalyst for efficient

期刊论文

H<sub>2sub> 对Pt-Ba-Ce /γ-Al<sub>2sub>O<sub>3sub> 催化剂NO<sub><i>xi>sub> 存储和还原机理的影响研究

王攀, 裔静, 孙川, 罗鹏, 雷利利

期刊论文

NO<sub><i>xi>sub> and H<sub>2sub>S formation in the reductive zone of air-staged combustion of

Jinzhi CAI, Dan LI, Denggao CHEN, Zhenshan LI

期刊论文

通过<i> B i>位Ta置换对<i> AB i> O<sub>4sub>型EuNbO<sub>4sub>的热学和力学性质进行优化

陈琳, 冯晶

期刊论文

Accounting for the uncertainties in the estimation of average shear wave velocity using – correlations

期刊论文

Superior performance in visible-light-driven hydrogen evolution reaction of three-dimensionally ordered macroporous SrTiO decorated with ZnCdS

期刊论文

CeO doping boosted low-temperature NH-SCR activity of FeTiO catalyst: A microstructure analysis and reaction mechanistic study

期刊论文

Chemical poison and regeneration of SCR catalysts for NO<sub><i>xi>sub>

Junhua LI,Yue PENG,Huazhen CHANG,Xiang LI,John C. CRITTENDEN,Jiming HAO

期刊论文

Recent advances in special morphologic photocatalysts for NO removal

期刊论文

Tailoring the simultaneous abatement of methanol and NO on Sb-Ce-Zr catalysts via copper modification

期刊论文

<i>Ni>-Positive ion activated rapid addition and mitochondrial targeting ratiometric fluorescent probesfor <i>in vivoi> cell H<sub>2sub>S imaging

Yan Shi, Fangjun Huo, Yongkang Yue, Caixia Yin

期刊论文

><i>In situi> growth of phosphorized ZIF-67-derived amorphous CoP/Cu<sub>2sub>O@CF electrocatalyst

期刊论文

Photosynthesis and related metabolic mechanism of promoted rice (<i>Oryza sativai> L.) growth by TiO<sub>2sub> nanoparticles

Yingdan Zhang, Na Liu, Wei Wang, Jianteng Sun, Lizhong Zhu

期刊论文

Effects of Pd doping on N

Mingxin Dong, Jun Wang, Jinxin Zhu, Jianqiang Wang, Wulin Wang, Meiqing Shen

期刊论文