Aqueous zinc-ion batteries(AZIBs)are one of the most compelling alternatives of lithium-ion batteries due to their inherent safety and economics viability.In response to the growing demand for green and sustainable en...Aqueous zinc-ion batteries(AZIBs)are one of the most compelling alternatives of lithium-ion batteries due to their inherent safety and economics viability.In response to the growing demand for green and sustainable energy storage solutions,organic electrodes with the scalability from inexpensive starting materials and potential for biodegradation after use have become a prominent choice for AZIBs.Despite gratifying progresses of organic molecules with electrochemical performance in AZIBs,the research is still in infancy and hampered by certain issues due to the underlying complex electrochemistry.Strategies for designing organic electrode materials for AZIBs with high specific capacity and long cycling life are discussed in detail in this review.Specifically,we put emphasis on the unique electrochemistry of different redox-active structures to provide in-depth understanding of their working mechanisms.In addition,we highlight the importance of molecular size/dimension regarding their profound impact on electrochemical performances.Finally,challenges and perspectives are discussed from the developing point of view for future AZIBs.We hope to provide a valuable evaluation on organic electrode materials for AZIBs in our context and give inspiration for the rational design of high-performance AZIBs.展开更多
Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosi...Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosity and surface characteristics of porous materials. To identify suitable adsorbents, we need a reliable computational tool for pore characterization and, subsequently, quantitative prediction of the adsorption behavior. Within the framework of adsorption integral equation(AIE), the pore-size distribution(PSD) is sensitive to the adopted theoretical models and numerical algorithms through isotherm fitting. In recent years, the classical density functional theory(DFT) has emerged as a common choice to describe adsorption isotherms for AIE kernel construction. However,rarely considered is the accuracy of the mean-field approximation(MFA) commonly used in commercial software. In this work, we calibrate four versions of DFT methods with grand canonical Monte Carlo(GCMC) molecular simulation for the adsorption of CH_4 and CO_2 gas in slit pores at 298 K with the pore width varying from 0.65 to 5.00 nm and pressure from 0.2 to 2.0 MPa. It is found that a weighted-density approximation proposed by Yu(WDA-Yu) is more accurate than MFA and other non-local DFT methods. In combination with the trapezoid discretization of AIE, the WDA-Yu method provides a faithful representation of experimental data, with the accuracy and stability improved by 90.0% and 91.2%, respectively, in comparison with the corresponding results from MFA for fitting CO_2 isotherms. In particular, those distributions in the feature pore width range(FPWR)are proved more representative for the pore-size analysis. The new theoretical procedure for pore characterization has also been tested with the methane adsorption capacity in seven activated carbon samples.展开更多
Patterns of plant trait variation across spatial scales are important for understanding ecosystem functioning and services.However,habitat-related drivers of these patterns are poorly understood.In a conceptual model,...Patterns of plant trait variation across spatial scales are important for understanding ecosystem functioning and services.However,habitat-related drivers of these patterns are poorly understood.In a conceptual model,we ask whether and how the patterns of within-and among-site plant trait variation are driven by habitat type(terrestrial vs.wetland)across large climatic gradients.We tested these through spatial-hierarchical-sampling of leaves in herbaceous-dominated terrestrial and wetland communities within each of 26 sites across China.For all 13 plant traits,within-site variation was larger than among-site variation in both terrestrial and wetland habitats.Within-site variation was similar in most leaf traits related to carbon and nutrient economics but larger in specific leaf area and size-related traits(plant height,leaf area and thickness)in wetland compared to terrestrial habitats.Among-site variation was larger in terrestrial than wetland habitats for 10 leaf traits but smaller for plant height,leaf area and leaf nitrogen.Our results indicate the important role of local ecological processes in driving plant trait variation among coexisting species and the dependence of functional variation across habitats on traits considered.These findings will help to understand and predict the effects of climatic or land-use changes on ecosystem functioning and services.展开更多
In the software engineering literature, it is commonly believed that economies of scale do not occur in case of software Development and Enhancement Projects （D＆EP）. Their per-unit cost does not decrease but increa...In the software engineering literature, it is commonly believed that economies of scale do not occur in case of software Development and Enhancement Projects （D＆EP）. Their per-unit cost does not decrease but increase with the growth of such projects product size. Thus this is diseconomies of scale that occur in them. The significance of this phenomenon results from the fact that it is commonly considered to be one of the fundamental objective causes of their low effectiveness. This is of particular significance with regard to Business Software Systems （BSS） D＆EP characterized by exceptionally low effectiveness comparing to other software D＆EP. Thus the paper aims at answering the following two questions： （1） Do economies of scale really not occur in BSS D＆EP？ （2） If economies of scale may occur in BSS D＆EP, what factors are then promoting them？ These issues classify into economics problems of software engineering research and practice.展开更多
Mass-selected anionic cobalt clusters of two different sizes （Co2 and Co13） were deposited onto ultrathin NaC1 films grown on an Au（111） substrate. Using scanning tunneling microscopy experiments and density funct...Mass-selected anionic cobalt clusters of two different sizes （Co2 and Co13） were deposited onto ultrathin NaC1 films grown on an Au（111） substrate. Using scanning tunneling microscopy experiments and density functional theory simulations, we show that the deposited Co2 cluster dissociates and that the resulting Co atoms dope the NaCI surface by substituting Na ions. In contrast, the larger Co13 cluster does not dissociate and remains stable on top of the NaC1 film. The size- dependent fragmentation of clusters is an important aspect in the understanding of the chemical interaction between size-selected small aggregates of atoms and supporting surfaces.展开更多
基金supported in part by the National Natural Science Foundation of China(Nos.22075027,52003030)Starting Grant from Beijing Institute of Technology and financial support from the State Key Laboratory of Explosion Science and Technology(YBKT21-06,YKBT23-05).
文摘Aqueous zinc-ion batteries(AZIBs)are one of the most compelling alternatives of lithium-ion batteries due to their inherent safety and economics viability.In response to the growing demand for green and sustainable energy storage solutions,organic electrodes with the scalability from inexpensive starting materials and potential for biodegradation after use have become a prominent choice for AZIBs.Despite gratifying progresses of organic molecules with electrochemical performance in AZIBs,the research is still in infancy and hampered by certain issues due to the underlying complex electrochemistry.Strategies for designing organic electrode materials for AZIBs with high specific capacity and long cycling life are discussed in detail in this review.Specifically,we put emphasis on the unique electrochemistry of different redox-active structures to provide in-depth understanding of their working mechanisms.In addition,we highlight the importance of molecular size/dimension regarding their profound impact on electrochemical performances.Finally,challenges and perspectives are discussed from the developing point of view for future AZIBs.We hope to provide a valuable evaluation on organic electrode materials for AZIBs in our context and give inspiration for the rational design of high-performance AZIBs.
基金Supported by the National Sci-Tech Support Plan(2015BAD21B05)China Scholarship Council(201408320127)
文摘Amorphous carbon materials play a vital role in adsorbed natural gas(ANG) storage. One of the key issues in the more prevalent use of ANG is the limited adsorption capacity, which is primarily determined by the porosity and surface characteristics of porous materials. To identify suitable adsorbents, we need a reliable computational tool for pore characterization and, subsequently, quantitative prediction of the adsorption behavior. Within the framework of adsorption integral equation(AIE), the pore-size distribution(PSD) is sensitive to the adopted theoretical models and numerical algorithms through isotherm fitting. In recent years, the classical density functional theory(DFT) has emerged as a common choice to describe adsorption isotherms for AIE kernel construction. However,rarely considered is the accuracy of the mean-field approximation(MFA) commonly used in commercial software. In this work, we calibrate four versions of DFT methods with grand canonical Monte Carlo(GCMC) molecular simulation for the adsorption of CH_4 and CO_2 gas in slit pores at 298 K with the pore width varying from 0.65 to 5.00 nm and pressure from 0.2 to 2.0 MPa. It is found that a weighted-density approximation proposed by Yu(WDA-Yu) is more accurate than MFA and other non-local DFT methods. In combination with the trapezoid discretization of AIE, the WDA-Yu method provides a faithful representation of experimental data, with the accuracy and stability improved by 90.0% and 91.2%, respectively, in comparison with the corresponding results from MFA for fitting CO_2 isotherms. In particular, those distributions in the feature pore width range(FPWR)are proved more representative for the pore-size analysis. The new theoretical procedure for pore characterization has also been tested with the methane adsorption capacity in seven activated carbon samples.
基金supported by the National Key Research and Development Program of China(2017YFC0506200)the National Natural Science Foundation of China(31670429,31400346,31470712,31901149)the Royal Netherlands Academy of Arts and Sciences(KNAW,CEP grant 12CDP007)。
文摘Patterns of plant trait variation across spatial scales are important for understanding ecosystem functioning and services.However,habitat-related drivers of these patterns are poorly understood.In a conceptual model,we ask whether and how the patterns of within-and among-site plant trait variation are driven by habitat type(terrestrial vs.wetland)across large climatic gradients.We tested these through spatial-hierarchical-sampling of leaves in herbaceous-dominated terrestrial and wetland communities within each of 26 sites across China.For all 13 plant traits,within-site variation was larger than among-site variation in both terrestrial and wetland habitats.Within-site variation was similar in most leaf traits related to carbon and nutrient economics but larger in specific leaf area and size-related traits(plant height,leaf area and thickness)in wetland compared to terrestrial habitats.Among-site variation was larger in terrestrial than wetland habitats for 10 leaf traits but smaller for plant height,leaf area and leaf nitrogen.Our results indicate the important role of local ecological processes in driving plant trait variation among coexisting species and the dependence of functional variation across habitats on traits considered.These findings will help to understand and predict the effects of climatic or land-use changes on ecosystem functioning and services.
文摘In the software engineering literature, it is commonly believed that economies of scale do not occur in case of software Development and Enhancement Projects （D＆EP）. Their per-unit cost does not decrease but increase with the growth of such projects product size. Thus this is diseconomies of scale that occur in them. The significance of this phenomenon results from the fact that it is commonly considered to be one of the fundamental objective causes of their low effectiveness. This is of particular significance with regard to Business Software Systems （BSS） D＆EP characterized by exceptionally low effectiveness comparing to other software D＆EP. Thus the paper aims at answering the following two questions： （1） Do economies of scale really not occur in BSS D＆EP？ （2） If economies of scale may occur in BSS D＆EP, what factors are then promoting them？ These issues classify into economics problems of software engineering research and practice.
文摘Mass-selected anionic cobalt clusters of two different sizes （Co2 and Co13） were deposited onto ultrathin NaC1 films grown on an Au（111） substrate. Using scanning tunneling microscopy experiments and density functional theory simulations, we show that the deposited Co2 cluster dissociates and that the resulting Co atoms dope the NaCI surface by substituting Na ions. In contrast, the larger Co13 cluster does not dissociate and remains stable on top of the NaC1 film. The size- dependent fragmentation of clusters is an important aspect in the understanding of the chemical interaction between size-selected small aggregates of atoms and supporting surfaces.
