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Insights into the photocatalytic mechanism of the C4N/MoS2 heterostructure: A first-principle study

Chinese Chemical Letters 2020年第9期31卷 2319-2324页

作者： Rui Zhang Wei Jian Zhao-Di Yang fu-quan bai College of Chemical and Environmental Engineering Harbin University of Science and TechnologyHarbin 150080China Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry and College of ChemistryJilin UniversityChangchun 130023China Beijing National Laboratory for Molecular Sciences(BNLMS) Beijing 100190China

Constructing heterostructures by combining COFs and TMD is a new strategy to design efficient photocatalysts for CO2 reduction reaction(CO2RR) due to their good stability,tunable band gaps and efficient charge *** on the synthesis of completely novel C4N-COF in our previous re ported work,a new C4N/MoS2 heterostructure was constructed and then the related structural,electronic and optical properties were also studied using first principle *** interlayer coupling effect and charge transfer between the C4N and MoS2 layer are systematically *** reduced band gap of the C4N/MoS2 heterostructure is beneficial to absorb more visible *** the formation of type-Ⅱ band alignment,a built-in electric field appears which separates the photogene rated electrons and holes into different layers efficiently and produces redox active *** band alignment of the heterostructure ensures its photocatalytic activities of the whole CO2 reduction ***,the charge density difference and charge carrier mobility confirm the existence of the built-in electric field at the interface of the C4N/MoS2 heterostructure ***,the high optical absorption indicates it is an efficient visible light harvesting ***,this wo rk could provide strong insights into the internal mechanism and high photocatalytic activity of the C4N/MoS2 heterostructure and offer guiding of designing and synthesizing COF/TMD heterostructure photocatalysts.

关键词： First-principles calculations C4N/MoS2 heterostructure Electronic structure Built-in electric field Charge separation Photocatalyst

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Interface Reversible Electric Field Regulated by Amphoteric Charged Protein-Based Coating Toward High-Rate and Robust Zn Anode

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Nano-Micro Letters 2022年第12期14卷 535-548页

作者： Meihua Zhu Qing Ran Houhou Huang Yunfei Xie Mengxiao Zhong Geyu Lu fu-quan bai Xing-You Lang Xiaoteng Jia Danming Chao College of Chemistry Jilin UniversityChangchun 130012People’s Republic of China State Key Laboratory of Integrated Optoelectronics College of Electronic Science and EngineeringJilin UniversityChangchun 130012People’s Republic of China Key Laboratory of Automobile Materials Ministry of EducationSchool of Materials Science and EngineeringJilin UniversityChangchun 130022People’s Republic of China

Metallic interface engineering is a promising strategy to stabilize Zn anode via promoting Zn^(2+) uniform ***,strong interactions between the coating and Zn^(2+) and sluggish transport of Zn^(2+) lead to high anodic ***,we present a bio-inspired silk fibroin(SF)coating with amphoteric charges to construct an interface reversible electric field,which manipulates the transfer kinetics of Zn^(2+) and reduces anodic *** alternating positively and negatively charged surface as a build-in driving force can expedite and homogenize Zn^(2+) flux via the inter-play between the charged coating and adsorbed ions,endowing the Zn-SF anode with low polarization voltage and stable plating/*** analyses with theo-retical calculations suggest that SF can facilitate the desolvation of[Zn(H_(2)O)_(6)]^(2+) and provide nucleation sites for uniform ***,the Zn-SF anode delivers a high-rate performance with low voltage polarization(83 mV at 20 mA cm^(−2)) and excellent stability(1500 h at 1 mA cm^(−2);500 h at 10 mA cm^(−2)),realizing exceptional cumulative capacity of 2.5 Ah cm^(−2).The full cell coupled with Zn_(x)V_(2)O_(5)·nH_(2)O(ZnVO)cathode achieves specific energy of~270.5/150.6 Wh kg^(−1)(at 0.5/10 A g^(−1))with-99.8% Coulombic efficiency and retains~80.3%(at 5.0 A g^(−1))after 3000 cycles.

关键词： Silk fibroin coating Zn anode Amphoteric charge Interfacial engineering Aqueous zinc-ion batteries

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Excited States of a Significantly Ruffled Porphyrin

Excited States of a Significantly Ruffled Porphyrin

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中国化学会第十二届全国量子化学会议

作者： fu-quan bai State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin University

The compound meso-tetra-tert-butylporphyrin（H2T（t-Bu）P）is a significantly ruffled porphyrin and known a good *** with planar porphyrins,H2T（t-Bu）P showed bathochromic shift and rapid radiationless decay of the 1（π,π*）excited ***-functional theory（DFT）,approximated coupled-cluster theory,and complete active space self-consistent field（CASSCF）method level calculations were performed for the potential energy surface（PES）reproduction of the low-lying singlet and triplet states of H2T（t-Bu）P to investigate its excited-state properties *** origin of the bathochromic shift in the absorption and fluorescence spectra was attributed to both steric distortions of the ring and electronic effects of the *** course of the nonradiative deactivation of H2T（t-Bu）P is proposed as（S1→T2→T1→S0）.Different from planer porphyrin,along a non-planer distortion angle,the PES of the S1 and T2 states of H2T（t-Bu）P are very close to each other,which suggests many channels for intersystem crossing（ISC）.For the T1→S0 transition,minimum energy ISC points were located,and spin-orbit coupling（SOC）was *** present results indicate that the ISC can also occur at the T1/S0 intersection,in addition to the vibrational SOC promoted by specific normal modes.

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The effect from modified ligand and systematic deuteriation to the photophysical behaviors of transition metal complex OLED materials

The effect from modified ligand and systematic deuteriation ...

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第一届全国光功能材料青年学者研讨会2018

作者： fu-quan bai International Joint Research Laboratory of Nano-Micro Architecture Chemistry Institute of Theoretical ChemistryJilin University

In recent years, the cyclometalated Pt(Ⅱ) and Ir(Ⅲ) complexes with different ligands have been used as prospective blue phosphorescent materials. For improving this material further, the introduction of o-carborane is treated as an excellent strategy to promote the luminescent efficiency for Pt complexes. A series of new materials show over 82% phosphorescence quantum yield and good stability, but still it is not elucidated in the round. In my work, stable o-carborane cages are introduced into the traditional C,N,C-cyclometalated Pt(Ⅱ)complexes in turn to explore its influence completely in contrast to original phenyl ligand from the view of theoretical investigation. Unlike traditional strategies on enhancing the radiative decay process, or reducing the non-radiative decay process, through cumbersome ligands decorations, our simple and controllable deuteriation strategy which is insensitive to the radiative decay process, enable to suppress the non-radiative decay process by almost a half for homoleptic or heteroleptic Ir(Ⅲ) complexes. At present, with the improvement of computational ability, theoretical calculations can obtain strictly consistent results with experiments at the single molecule level and accurately predict the design and potential of new materials. The strategies mentioned above can provide a viable guideline for design and regulate several aspects of highly efficient blue phosphorescent materials.

关键词： Theoretical calculation Luminescent quantum efficiency Nonradiative decay Reorganization energy Spin orbital coupling

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Temperature influence on minimum fluidization velocity:Complexity,mechanism,and solutions

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Particuology 2024年第5期88卷 344-349页

作者： Qingjin Zhang Liangliang fu Guangwen Xu Dingrong bai Key Laboratory on Resources Chemicals and Material of Ministry of Education Shenyang University of Chemical TechnologyShenyang 110142China School of Materials Science and Engineering Shenyang University of TechnologyShenyang 110142China School of Chemical Engineering University of Science and Technology LiaoningAnshan 114051China

Fluidized-bed reactors are widely employed in various high-temperature industrial ***,it is crucial to understand the temperature effect on various fluidization phenomena,specifically the minimum fluidization velocity(U_(mf))that governs various aspects of fluidized bed *** this study,we comprehensively analyze U_(mf) data from the literature to unravel the complexity and underlying mechanisms of temperature influence on this critical *** research examines experimental data encompassing a wide range of temperatures,pressures,and solid *** analysis reveals that the influence of temperature on U_(mf) is fundamentally determined by the relative importance of hydrodynamic forces and interparticle forces within fluidized beds and is realized by three distinctive temperature-induced changes:gas properties,bed voidage,and physiochemical characteristics of *** this basis,an equation is derived to enable predictions of temperature influences on the minimum fluidization velocity under broad temperature conditions.

关键词： High-temperature gas-solids fluidized beds Minimum fluidization velocity Hydrodynamic forces Interparticle forces Bed voidage

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The transition to turbulent fluidization in a gas-solid fluidized bed operating from ambient temperature to 1600 °C

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PARTICUOLOGY 2024年第10期93卷 111-124页

作者： Zhang, Qingjin fu, Liangliang Xu, Guangwen bai, Dingrong Shenyang Univ Chem Technol Key Lab Resources Chem & Mat Minist Educ Shenyang 110142 Peoples R China Shenyang Univ Technol Sch Mat Sci & Engn Shenyang 110142 Peoples R China Ordos Lab Ordos 017010 Peoples R China

Turbulent fluidized bed proves effective in industrial processes due to superior heat and mass transfer and chemical reaction performance. However, understanding the transition to turbulent fluidization remains limited, especially at temperatures exceeding 1000 degrees C, making it challenging to develop hightemperature fluidized bed applications. This paper presents an experimental investigation on the turbulent fluidization onset velocity (Uc), measured in a 30 mm diameter bed using corundum particles with average diameters from 0.68 mm to 1.58 mm in temperatures from ambient to 1600 degrees C. Experimental results reveal that Uc increases with temperature up to 600 degrees C, stabilizes within the 600-1200 degrees C range, and then decreases above 1200 degrees C, demonstrating the varying relative significance of hydrodynamic and interparticle forces at different temperatures. To help design and operate high-temperature applications of turbulent fluidization, we developed Uc correlations based on experimental data from both literature sources and this study, covering temperatures of up to 1600 degrees C and particles of Groups A to D.

关键词： High-temperature fluidized beds Turbulent fluidization Transition velocity Pressure fluctuations Hydrodynamic forces Interparticle forces REGIME TRANSITION HYDRODYNAMICS PRESSURE VELOCITIES SIZE

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The effect of phosphorescent properties after graphene combine with Pt（Ⅱ） complexes

The effect of phosphorescent properties after graphene combi...

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2019中国化学会第十五届全国计算（机）化学学术会议

作者：王世平 fu-quan bai Hong-Xing Zhang 吉林大学 International Joint Research Laboratory of Nano-Micro Architecture Chemistry Laboratory of Theoretica-l and Computational Chemistry Institute of Theoretical Chemistry Jilin University

Graphene have unique properties which are benefit to OLED materials, but no research show it has positive effect to emissive layer previously. Here we report that graphene quantum dot with different shape combine with Pt ligand complexes in coplanar conformation may have great disparities of emissive properties. furthermore, due to the radiative decay be promoted and nonradiative decay be suppressed, the phosphorescence efficient can be extremely increase after combine.

关键词： graphene platinum complexes

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高韧性混凝土拉伸荷载下的裂缝控制能力研究

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工程力学 2016年第B06期33卷 184-189页

作者：傅柏权蔡向荣沈阳城市建设学院沈阳110167 辽宁省建设科学研究院沈阳110005

通过分析纤维在水泥基体中的界面连接应力,建立了高韧性混凝土的多缝开裂模型。基于开裂模型分析了摩擦粘结强度、化学粘结强度、基体开裂强度和纤维弹性模量单独变化时对高韧性混凝土多缝开裂区结束时的应变和裂缝宽度的影响。分析结... 详细信息

通过分析纤维在水泥基体中的界面连接应力,建立了高韧性混凝土的多缝开裂模型。基于开裂模型分析了摩擦粘结强度、化学粘结强度、基体开裂强度和纤维弹性模量单独变化时对高韧性混凝土多缝开裂区结束时的应变和裂缝宽度的影响。分析结果表明:随着摩擦粘结强度的增加,多缝开裂区结束时的应变和裂缝宽度减小;随着化学粘结强度的增加,多缝开裂区结束时的应变增加而裂缝宽度减小;随着基体开裂强度的增加,多缝开裂区结束时的应变和裂缝宽度均增大;随着纤维弹性模量的增加,多缝开裂区结束时的应变和裂缝宽度减小。通过对带切口试件的直接拉伸试验,研究了高韧性混凝土在存在初始缺陷情况下的裂缝控制能力。试验结果表明,初始缝高比为0.2时,试件切口处的极限应力为5.3 MPa,非切口处的极限应力为4.3 MPa,整个试件范围内出现了多缝开裂,且裂缝宽度控制在0.1 mm以内。初始缝高比为0.4时,试件切口处的极限应力为5.8 MPa,非切口处的极限应力为3.5 MPa,裂缝面上的纤维未能有效控制裂缝的发展,试件仅在切口附近出现了多条围绕切口的弧形裂缝。

关键词：高韧性混凝土裂缝控制拉伸荷载纤维连接多缝开裂

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Efficient synthesis of forsterite via high-temperature thermochemical reactions from boron mud waste without briquetting

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Particuology 2024年第4期87卷 124-132页

作者： Fangling Hu Liangliang fu Qingjin Zhang Guangwen Xu Dingrong bai Key Laboratory on Resources Chermticals and Material of Ministry of Education Sheryang Unfversity of Chemical Technology.Shenyang110142China School of Chemical Engineering University of Science and Technology Liaoning.Anshan 114051China School of Materials Science and Engineering Shenyang University of Technology.Shenyang110142China

Forsterite is a highly demanded material in high-temperature industries due to its superior performance in elevated *** study proposes synthesizing high-quality forsterite via high-temperature thermochemical reactions using abundant boron mud *** new synthesis method capitalizes on the high reactivity of fine raw powder materials,enabling the reaction to reach completion at low temperatures *** chemical characteristics,microscopic morphology,and structure of synthe-sized samples are systematically studied using XRD and *** results confirm that boron mud can be efficiently transformed into forsterite after 10 min of reactions at 1500℃.The synthesized products attain over 98.7%densification and contain more than 85.0%forsterite with well-developed *** activation energy of forsterite grain growth in the 1100-1500℃temperature range is 165.5 kJ/*** study provides a low-cost method for producing forsterite and an efficient and environmentally friendly solution for treating solid waste.

关键词： Fluidized bed Boron mud Forsterite Solid state reaction Activation energy Grain growth

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Off-farm employment,agriculture production activities,and household dietary diversity in environmentally and economically vulnerable areas of Asia

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Journal of Integrative Agriculture 2024年第2期23卷 359-373页

作者： Yunli bai Xuanye Zeng Chao fu Linxiu Zhang Key Laboratory of Ecosystem Network Observation and Modeling Institute of Geographic Sciences and Natural Resources ResearchChinese Academy of SciencesBeijing 100101China United Nations Environment Programme-International Ecosystem Management Partnership(UNEP-IEMP) Beijing 100101China University of Chinese Academy of Sciences Beijing 100101China

Access to off-farm employment has been expected to be a critical approach to ending hunger and all forms of malnutrition,two important targets of achieving Zero *** study aims to investigate the role of off-farm employment in improving dietary diversity through substitution effect and complementary effect with agricultural production activities and income *** study adopts Poisson/Tobit/Probit/OLS regressions and the instrument variable method based on the primary survey data collected among 1,282 households at 12 sites in environmentally and economically vulnerable areas of China,Nepal,Cambodia,Thailand,and Myanmar in *** results show that off-farm employment is positively associated with household dietary diversity and the consumption of flesh meat,fish and other aquatic animals,fruits,and milk and dairy products,which are rich in protein and *** results of mechanism analysis show that off-farm employment contributes to household dietary diversity by improving crop diversity,especially for poor households,boosting the probability of livestock raising for households with the middle one-third disposal income,and increasing household *** positive association between off-farm employment and household dietary diversity is much higher for households with the bottom one-third disposal income,low illiteracy,and from upper-middle income *** findings imply that off-farm employment does play a vital role in achieving multiple benefits of poverty alleviation,malnutrition reduction,and agrobiodiversity conservation in environmentally and economically vulnerable ***,it may enlarge the gaps in dietary diversity between households with low human capital and from low and lower-middle income countries and those with high human capital and from middle-high countries.

关键词： off-farm employment dietary diversity income effect substitution effect complementary effect

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