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The catalytic effect of both oxygen-bearing functional group and ash in carbonaceous catalyst on CH 4

Weidong ZHANG, Yongfa ZHANG,

《化学科学与工程前沿（英文）》 2010年第4卷第2期页码 147-152 doi: 10.1007/s11705-009-0242-1

摘要： A kind of new catalyst—carbonaceous catalyst—for CH-CO reformation has been developed in our laboratory. The effect of both oxygen-bearing functional group such as phenolic hydroxyl, carbonyl, carboxyl, and lactonic, and ash such as FeO, NaCO, and KCO in the carbonaceous catalyst on the CH-CO reforming has been investigated with a fixed-bed reactor. It has been found that the carbonaceous catalyst is an efficient catalyst on CO-CH reforming. With the decrease of oxygen-bearing functional group, the catalytic activity of carbonaceous catalyst decreases quickly. The oxygen-bearing functional groups play a significant role in the carbonaceous-catalyzed CO-CH reforming; the ash components in carbonaceous catalyst also have an important influence on the CO-CH reforming. FeO, NaCO, and KCO in the ash can catalyze the CO-CH reforming reaction; CaO has little effect on CO-CH reforming reaction. CaO can catalyze the gasification between carbonaceous catalyst and CO; AlO and MgO inhibit the CO-CH reforming.

关键词： oxygen-bearing functional carboxyl phenolic hydroxyl CH-CO reformation CO-CH reforming

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Liquefaction and impurity separation of oxygen-bearing coal-bed methane

Qiuying LI, Yonglin JU, Li WANG,

《能源前沿（英文）》 2010年第4卷第3期页码 319-325 doi: 10.1007/s11708-010-0115-9

摘要： Coal-bed methane (CBM) is a type of clean energy. However, most oxygen-bearing CBM have not yet to be utilized due to limited techniques, and when utilized, the discharged gas leads to resource wastage and environment pollution. In this paper, a liquefaction process is proposed and designed for the specified oxygen-bearing CBM obtained from the Daqing Qingshen gas field. The distillation column is employed to separate the oxygen and nitrogen components present in the CBM. HYSYS software is adopted to simulate the process, and the results reveal that the energy consumption of the whole liquefaction process is low. Moreover, oxygen and nitrogen are nearly removed completely, achieving a high-purity liquefied natural gas product with a high methane recovery rate. The applicability and safety of the liquefaction process are also analyzed. The simulation results can offer references for the separation of the oxygen component from CBM.

关键词： coal bed methane oxygen-bearing liquefaction distillation

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Heterometallic cluster-based organic frameworks as highly active electrocatalysts for oxygen reductionand oxygen evolution reaction: a density functional theory study

《化学科学与工程前沿（英文）》 2023年第17卷第5期页码 570-580 doi: 10.1007/s11705-022-2247-y

摘要： Recently, metal–organic frameworks are one of the potential catalytic materials for electrocatalytic applications. The oxygen reduction reaction and oxygen evolution reaction catalytic activities of heterometallic cluster-based organic frameworks are investigated using density functional theory. Firstly, the catalytic activities of heterometallic clusters are investigated. Among all heterometallic clusters, Fe₂Mn–Mn has a minimum overpotential of 0.35 V for oxygen reduction reaction, and Fe₂Co–Co possesses the smallest overpotential of 0.32 V for oxygen evolution reaction, respectively 100 and 50 mV lower than those of Pt(111) and RuO₂(110) catalysts. The analysis of the potential gap of Fe₂M clusters indicates that Fe₂Mn, Fe₂Co, and Fe₂Ni clusters possess good bifunctional catalytic activity. Additionally, the catalytic activity of Fe₂Mn and Fe₂Co connected through 3,3′,5,5′-azobenzenetetracarboxylate linker to form Fe₂M–PCN–Fe₂M is explored. Compared with Fe₂Mn–PCN–Fe₂Mn, Fe₂Co–PCN–Fe₂Co, and isolated Fe₂M clusters, the mixed-metal Fe₂Co–PCN–Fe₂Mn possesses excellent bifunctional catalytic activity, and the values of potential gap on the Mn and Co sites of Fe₂Co–PCN–Fe₂Mn are 0.69 and 0.70 V, respectively. Furthermore, the analysis of the electron structure indicates that constructing a mixed-metal cluster can efficiently enhance the electronic properties of the catalyst. In conclusion, the mixed-metal cluster strategy provides a new approach to further design and synthesize high-efficiency bifunctional electrocatalysts.

关键词： bimetallic metal–organic frameworks bifunctional electrocatalyst density functional theory oxygen reduction reaction oxygen evolution reaction

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Role of oxygen vacancy inducer for graphene in graphene-containing anodes

《化学科学与工程前沿（英文）》 2023年第17卷第3期页码 326-333 doi: 10.1007/s11705-022-2213-8

摘要： Currently, graphene is only considered as a conductive additive and expansion inhibitor in oxides/graphene composite anodes. In this study, a new graphene role (oxygen vacancy inducer) in graphene/oxides composites anodes, which are treated at high-temperature, is proposed and verified using experiments and density functional theory calculations. During high-temperature processing, graphene forms carbon vacancies due to increased thermal vibration, and the carbon vacancies capture oxygen atoms, facilitating the formation of oxygen vacancies in oxides. Moreover, the induced oxygen vacancy concentrations can be regulated by sintering temperatures, and the behavior is unaffected by oxide crystal structures (crystalline and amorphous) and morphology (size and shape). According to density functional theory calculations and electrochemical measurements, the oxygen vacancies enhance the lithium-ion storage performance. The findings can result in a better understanding of graphene’s roles in graphene/oxide composite anodes, and provide a new method for designing high-performance oxide anodes.

关键词： oxide oxygen vacancy graphene anode density functional theory calculation

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All-in-one functional supramolecular nanoparticles based on pillar[5]arene for controlled generation,storage and release of singlet oxygen

《化学科学与工程前沿（英文）》 2023年第17卷第3期页码 307-313 doi: 10.1007/s11705-022-2216-5

摘要： The storage and controlled release of singlet oxygen (¹O₂) have attracted increasing attention due to the wide application and microsecond lifetime of ¹O₂ in water. Herein we provide an integrated nanoplatform consisting of a diphenylanthracene derivative, a water-soluble pillar[5]arene and a photosensitizer tetrakis(4-hydroxyphenyl)porphyrin (TPP), that may provide the controlled generation, storage and release of singlet oxygen. We design a new diphenylanthracene derivative with two trimethylammonium bromide groups on both ends that can be well recognized by the pillar[5]arene. The formed nanocarriers can be used to load TPP through their supramolecular self-assembly. The resulting nanoparticles show good water-solubility and uniform spherical morphology. After laser irradiation (660 nm), the nanoparticles exhibit excellent ability for the generation and storage of ¹O₂. When the irradiated nanoparticles are heated above 80 °C, ¹O₂ can be released from the system. Therefore, in this paper we pioneer the use of noncovalent interaction to integrate the diphenylanthracene derivatives and photosensitizers into one functional system, which provides a new strategy for the controlled generation, storage and release of singlet oxygen. We believe this groundbreaking strategy will have a great potential in providing necessary amounts of ¹O₂ for the photodynamic therapy of tumors in dark.

关键词： storage and controlled release of singlet oxygen supramolecular nanoparticles noncovalent interactions pillararenes diphenylanthracene photosensitizers

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油料中功能性成分的研究开发与油脂工程技术的发展

张根旺

《中国工程科学》 2000年第2卷第3期页码 82-86

摘要：

植物油料是植物油脂与植物蛋白的主要来源。油脂中所含的某些脂肪酸及某种结构的甘油酯具有特殊的生理功能，近几年来，这方面的研究开发取得了重要进展。国内外的油脂工业主要是利用油料生产各种食用油脂，其次是获取植物蛋白制品。实际上，在油脂精炼及植物蛋白制取过程中产生的许多所谓“废料”，长期以来未得到充分利用。近些年发现，在“废料”中很多伴随油脂的类脂物及伴随植物蛋白的植物化学品，具有独特的生理效能，因而这些高附加值的功能性成分的开发利用受到高度重视。由于油料中的功能性成分的特殊性，现有的油料加工工艺与装备不能适应其分离提取的要求，由此推动着油脂工程技术的发展和生物技术在功能性结构脂开发上的应用。

关键词：油料功能性成分技术发展

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Probing the catalytic activity of M-N

Fan Ge, Qingan Qiao, Xin Chen, You Wu

《化学科学与工程前沿（英文）》 2021年第15卷第5期页码 1206-1216 doi: 10.1007/s11705-020-2017-7

摘要： In this work, the detailed oxygen reduction reaction (ORR) catalytic performance of M-N O (M= Fe, Co, and Ni; = 1–4) has been explored via the detailed density functional theory method. The results suggest that the formation energy of M-N O shows a good linear relationship with the number of doped O atoms. The adsorption manner of O on M-N O changed from end-on ( = 1 and 2) to side-on ( = 3 and 4), and the adsorption strength gradually increased. Based on the results for binding strength of ORR intermediates and the Gibbs free energy of ORR steps on the studied catalysts, we screened out two highly active ORR catalysts, namely Co-N O and Ni-N O , which possess very small overpotentials of 0.27 and 0.32 V, respectively. Such activities are higher than the precious Pt catalyst. Electronic structure analysis reveals one of the reasons for the higher activity of Co-N O and Ni-N O is that they have small energy gaps and moderate highest occupied molecular orbital energy levels. Furthermore, the results of the density of states reveal that the O doping can improve the electronic structure of the original catalyst to tune the adsorption of the ORR intermediates.

关键词： M-N-C catalyst oxygen doping oxygen reduction reaction catalytic activity density functional theory

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Facile route to achieve MoSe-NiSe on nickel foam as efficient dual functional electrocatalysts for overall

《能源前沿（英文）》 2022年第16卷第3期页码 483-491 doi: 10.1007/s11708-022-0813-0

摘要： Since the catalytic activity of present nickel-based synthetic selenide is still to be improved, MoSe₂-Ni₃Se₂ was synthesized on nickel foam (NF) (MoSe₂-Ni₃Se₂/NF) by introducing a molybdenum source. After the molybdenum source was introduced, the surface of the catalyst changed from a single-phase structure to a multi-phase structure. The catalyst surface with enriched active sites and the synergistic effect of MoSe₂ and Ni₃Se₂ together enhance the hydrogen evolution reactions (HER), the oxygen evolution reactions (OER), and electrocatalytic total water splitting activity of the catalyst. The overpotential of the MoSe₂-Ni₃Se₂/NF electrocatalyst is only 259 mV and 395 mV at a current density of 100 mA/cm² for HER and OER, respectively. MoSe₂-Ni₃Se₂/NF with a two-electrode system attains a current density of 10 mA/cm² at 1.60 V. In addition, the overpotential of HER and OER of MoSe₂-Ni₃Se₂/NF within 80000 s and the decomposition voltage of electrocatalytic total water decomposition hardly changed, showing an extremely strong stability. The improvement of MoSe₂-Ni₃Se₂/NF catalytic activity is attributed to the establishment of the multi-phase structure and the optimized inoculation of the multi-component and multi-interface.

关键词： three-dimensional molybdenum nanomaterials hydrogen evolution reaction oxygen evolution reaction overall water splitting

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visible-photocatalytic hydrogen evolution and simultaneous organic pollutant degradation over an urchin-like oxygen-doped

《环境科学与工程前沿（英文）》 2022年第16卷第10期 doi: 10.1007/s11783-022-1566-z

摘要：

● An urchin-like OMS/ZIS composite was fabricated by a facile solvothermal method.

关键词： Dual-functional photocatalysts Oxygen-doped MoS₂/ZnIn₂S₄ H₂ evolution Organic pollutant

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Iterative HOEO fusion strategy: a promising tool for enhancing bearing fault feature

《机械工程前沿（英文）》 2023年第18卷第1期 doi: 10.1007/s11465-022-0725-z

摘要： As parameter independent yet simple techniques, the energy operator (EO) and its variants have received considerable attention in the field of bearing fault feature detection. However, the performances of these improved EO techniques are subjected to the limited number of EOs, and they cannot reflect the non-linearity of the machinery dynamic systems and affect the noise reduction. As a result, the fault-related transients strengthened by these improved EO techniques are still subject to contamination of strong noises. To address these issues, this paper presents a novel EO fusion strategy for enhancing the bearing fault feature nonlinearly and effectively. Specifically, the proposed strategy is conducted through the following three steps. First, a multi-dimensional information matrix (MDIM) is constructed by performing the higher order energy operator (HOEO) on the analysis signal iteratively. MDIM is regarded as the fusion source of the proposed strategy with the properties of improving the signal-to-interference ratio and suppressing the noise in the low-frequency region. Second, an enhanced manifold learning algorithm is performed on the normalized MDIM to extract the intrinsic manifolds correlated with the fault-related impulses. Third, the intrinsic manifolds are weighted to recover the fault-related transients. Simulation studies and experimental verifications confirm that the proposed strategy is more effective for enhancing the bearing fault feature than the existing methods, including HOEOs, the weighting HOEO fusion, the fast Kurtogram, and the empirical mode decomposition.

关键词： higher order energy operator fault diagnosis manifold learning rolling element bearing information fusion

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Development and applications of functional gene microarrays in the analysis of the functional diversity

Zhili HE, Joy D. VAN NOSTRAND, Ye DENG, Jizhong ZHOU

《环境科学与工程前沿（英文）》 2011年第5卷第1期页码 1-20 doi: 10.1007/s11783-011-0301-y

摘要： Functional gene arrays (FGAs) are a special type of microarrays containing probes for key genes involved in microbial functional processes, such as biogeochemical cycling of carbon, nitrogen, sulfur, phosphorus, and metals, biodegradation of environmental contaminants, energy processing, and stress responses. GeoChips are considered as the most comprehensive FGAs. Experimentally established probe design criteria and a computational pipeline integrating sequence retrieval, probe design and verification, array construction, data analysis, and automatic update are used to develop the GeoChip technology. GeoChip has been systematically evaluated and demonstrated to be a powerful tool for rapid, specific, sensitive, and quantitative analysis of microbial communities in a high-throughput manner. Several generations of GeoChip have been developed and applied to investigate the functional diversity, composition, structure, function, and dynamics of a variety of microbial communities from different habitats, such as water, soil, marine, bioreactor, human microbiome, and extreme ecosystems. GeoChip is able to address fundamental questions related to global change, bioenergy, bioremediation, agricultural operation, land use, human health, environmental restoration, and ecological theories and to link the microbial community structure to environmental factors and ecosystem functioning.

关键词： functional gene arrays (FGAs) GeoChip microbial communities functional diversity/composition/structure environmental factor ecosystem functioning

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New analysis model for rotor-bearing systems based on plate theory

Zhinan ZHANG, Mingdong ZHOU, Weimin DING, Huifang MA

《机械工程前沿（英文）》 2019年第14卷第4期页码 461-473 doi: 10.1007/s11465-019-0525-2

摘要： The purpose of this work is to develop a new analysis model for angular-contact, ball-bearing systems on the basis of plate theory instead of commonly known approaches that utilize spring elements. Axial and radial stiffness on an annular plate are developed based on plate, Timoshenko beam, and plasticity theories. The model is developed using theoretical and inductive methods and validated through a numerical simulation with the finite element method. The new analysis model is suitable for static and modal analyses of rotor-bearing systems. Numerical examples are presented to reveal the effectiveness and applicability of the proposed approach.

关键词： rotor-bearing system rolling element bearing plate theory finite element analysis

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API-based assessment on urban air environment bearing capability in China

Jinnan WANG,Jing ZHANG,Hongqiang JIANG,Yaling LU

《环境科学与工程前沿（英文）》 2015年第9卷第6期页码 1049-1055 doi: 10.1007/s11783-014-0662-0

摘要： Given the complexity and time-consuming of the conventional environmental capacity based assessment on air environment carrying capacity; a new method for assessing urban air environment carrying capacity based on air pollution index (API) is presented. By using this new method, the air environmental bearing capability of 333 cities at the prefecture level and above is assessed. The results show that of the 333 cities 9.6% is of high bearing capability, 34.5% relatively high bearing capability, 52.6% medium bearing capability, 2.7% low capability, and 0.6% is of weak bearing capability; in terms of regional distribution, the western region is of relatively high air environment bearing capability, followed by north-eastern and eastern regions, and the ambient air quality in the middle region is quite poor; among the 12 urban agglomerations in key regions, Pearl River delta, west side of Taiwan Strait and Chengdu-Chongqing agglomerations are of relatively high carrying capacity while other agglomerations are of medium bearing capability. The assessment results imply that the existing air quality standard (GB3095-1996) is quite unsound.

关键词： air pollution index (API) air environment bearing capability key city assessment method

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Fluorescent probes and functional materials for biomedical applications

《化学科学与工程前沿（英文）》 2022年第16卷第10期页码 1425-1437 doi: 10.1007/s11705-022-2163-1

摘要： Due to their simplicity in preparation, sensitivity and selectivity, fluorescent probes have become the analytical tool of choice in a wide range of research and industrial fields, facilitating the rapid detection of chemical substances of interest as well as the study of important physiological and pathological processes at the cellular level. In addition, many long-wavelength fluorescent probes developed have also proven applicable for in vivo biomedical applications including fluorescence-guided disease diagnosis and theranostics (e.g., fluorogenic prodrugs). Impressive progresses have been made in the development of sensing agents and materials for the detection of ions, organic small molecules, and biomacromolecules including enzymes, DNAs/RNAs, lipids, and carbohydrates that play crucial roles in biological and disease-relevant events. Here, we highlight examples of fluorescent probes and functional materials for biological applications selected from the special issues “Fluorescent Probes” and “Molecular Sensors and Logic Gates” recently published in this journal, offering insights into the future development of powerful fluorescence-based chemical tools for basic biological studies and clinical translation.

关键词： fluorescent probes imaging cell biomedicine biomolecules

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Interface engineering for enhancing electrocatalytic oxygen evolution reaction of CoS/CeO heterostructures

《化学科学与工程前沿（英文）》 2022年第16卷第3期页码 376-383 doi: 10.1007/s11705-021-2062-x

摘要： To realize renewable energy conversion, it is important to develop low-cost and high-efficiency electrocatalyst for oxygen evolution reaction. In this communication, a novel bijunction CoS/CeO₂ electrocatalyst grown on carbon cloth is prepared by the interface engineering. The interface engineering of CoS and CeO₂ facilitates a rapid charge transfer from CeO₂ to CoS. Such an electrocatalyst exhibits outstanding electrocatalytic activity with a low overpotential of 311 mV at 10 mA∙cm⁻² and low Tafel slope of 76.2 mV∙dec^–1, and is superior to that of CoS (372 mV) and CeO₂ (530 mV) counterparts. And it has long-term durability under alkaline media.

关键词： interface engineering CoS/CeO₂ electrodeposition electrocatalyst oxygen evolution reaction

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标题作者时间类型操作

The catalytic effect of both oxygen-bearing functional group and ash in carbonaceous catalyst on CH 4

Weidong ZHANG, Yongfa ZHANG,

期刊论文

Liquefaction and impurity separation of oxygen-bearing coal-bed methane

Qiuying LI, Yonglin JU, Li WANG,

期刊论文

Heterometallic cluster-based organic frameworks as highly active electrocatalysts for oxygen reductionand oxygen evolution reaction: a density functional theory study

期刊论文

Role of oxygen vacancy inducer for graphene in graphene-containing anodes

期刊论文

All-in-one functional supramolecular nanoparticles based on pillar[5]arene for controlled generation,storage and release of singlet oxygen

期刊论文

油料中功能性成分的研究开发与油脂工程技术的发展

张根旺

期刊论文

Probing the catalytic activity of M-N

Fan Ge, Qingan Qiao, Xin Chen, You Wu

期刊论文

Facile route to achieve MoSe-NiSe on nickel foam as efficient dual functional electrocatalysts for overall