Catalytic pyrolysis of digestate to produce aromatic hydrocarbons can be combined with anaerobic fermentation to effectively transform and utilize all biomass components,which can achieve the meaningful purpose of tra...Catalytic pyrolysis of digestate to produce aromatic hydrocarbons can be combined with anaerobic fermentation to effectively transform and utilize all biomass components,which can achieve the meaningful purpose of transforming waste into high-value products.This study explored whether catalytic pyrolysis of digestate is feasible to prepare aromatic hydrocarbons by analyzing the thermogravimetric characteristics,pyrolysis characteristics,and catalytic pyrolysis characteristics of digestate.For digestate pyrolysis,an increase in temperature was found to elevate the CO,CH_4,and monocyclic aromatic hydrocarbon(benzene,toluene,and xylene;BTX)content,whereas it decreased the contents of phenols,acids,aldehydes,and other oxygenates.Furthermore,the catalytic pyrolysis process effectively inhibited the acids,phenols,and furans in the liquid,whereas the yield of BTX increased from 25.45%to 45.99%,and the selectivity of xylene was also increased from 10.32%to 28.72%after adding ZSM-5.ZSM-5 also inhibited the production of nitrogenous compounds.展开更多
To achieve efficient photocatalytic H_(2) generation from water using earth-abundant and cost-effective materials,a simple synthesis method for carbon-doped CdS particles wrapped with graphene(C-doped CdS@G)is reporte...To achieve efficient photocatalytic H_(2) generation from water using earth-abundant and cost-effective materials,a simple synthesis method for carbon-doped CdS particles wrapped with graphene(C-doped CdS@G)is reported.The doping effect and the application of graphene as cocatalyst for CdS is studied for photocatalytic H_(2) generation.The most active sample consists of CdS and graphene(CdS-0.15G)exhibits promising photocatalytic activity,producing 3.12 mmol g^-(1) h^-(1) of H_(2) under simulated solar light which is^4.6 times superior than pure CdS nanoparticles giving an apparent quantum efficiency(AQY)of 11.7%.The enhanced photocatalytic activity for H_(2) generation is associated to the narrowing of the bandgap,enhanced light absorption,fast interfacial charge transfer,and higher carrier density(N_(D))in C-doped CdS@G samples.This is achieved by C doping in CdS nanoparticles and the formation of a graphene shell over the C-doped CdS nanoparticles.After stability test,the spent catalysts sample was also characterized to investigate the nanostructure.展开更多
The development of metallic lithium anode is restrained by lithium dendrite growth during cycling.The solid polymer electrolyte with high mechanical strength and lithium ion conductivity could be applied to inhibit li...The development of metallic lithium anode is restrained by lithium dendrite growth during cycling.The solid polymer electrolyte with high mechanical strength and lithium ion conductivity could be applied to inhibit lithium dendrite growth.To prepare the high-performance solid polymer electrolyte,the environment-friendly and cheap bacterial cellulose(BC)is used as filler incorporating with PEO-based electrolyte owing to good mechanical properties and Li salts compatibility.PEO/Li TFSI/BC composite solid polymer electrolytes(CSPE)are prepared easily by aqueous mixing in water.The lithium ion transference number of PEO/Li TFSI/BC CSPE is 0.57,which is higher than PEO/Li TFSI solid polymer electrolyte(SPE)(0.409).The PEO/Li TFSI/BC CSPE exhibits larger tensile strength(4.43 MPa)than PEO/Li TFSI SPE(1.34 MPa).The electrochemical window of composite electrolyte is widened 1.43 V by adding BC.Density functional theory calculations indicate that flex of PEO chains around Li atoms is suppressed,suggesting the enhanced lithium ion conductivity.Frontier molecular orbitals results suggest that an unfavorable intermolecular charge transfer lead to achieve higher potential for BC composite electrolyte.All solid-state Li metal battery with PEO/Li TFSI/BC CSPE delivers longer cycle life for 600 cycles than PEO/Li TFSI SPE battery(50 cycles).Li symmetrical battery using PEO/Li TFSI/BC CSPE could be stable for 1160 h.展开更多
Thermo-electrochemical cells with inexpensive molten carbonate electrolyte and(CO2|O2) gas electrodes allow the possible conversion of high temperature waste heat from industrial processes into electricity.The cell co...Thermo-electrochemical cells with inexpensive molten carbonate electrolyte and(CO2|O2) gas electrodes allow the possible conversion of high temperature waste heat from industrial processes into electricity.The cell containing eutectic(Li,Na)2CO3 electrolyte with solid Mg O dispersion delivers a large Seebeck coefficient of-1.7 m V/K. At present, the(CO2|O2) gas electrodes use metallic gold as current collectors in order to avoid the formation of interfering oxide layers during operation. For further reduction in energy generation cost, the gold current collectors should be replaced with an inexpensive and stable alternative.In this study, the suitability of the(molten carbonate fuel cell) MCFC’s nickel-based cathodes to operate the molten-carbonate thermo-electrochemical cell, was investigated. Ni current collectors were examined in two different states, as Ni O and as lithiated Ni O(LixNi1-xO). The Ni O phase shows higher stability than the LixNi1-xO while the Seebeck coefficient remains above-1.2 m V/K.展开更多
The components of proton exchange membrane water electrolysers frequently experience corrosion issues, especially at high anodic polarization, that restrict the use of more affordable alternatives to titanium. Here, w...The components of proton exchange membrane water electrolysers frequently experience corrosion issues, especially at high anodic polarization, that restrict the use of more affordable alternatives to titanium. Here, we investigate localized corrosion processes of bare and Ti-coated AISI 446 ferritic stainless steel under anodic polarization by scanning electrochemical microscopy (SECM) in sodium sulphate and potassium chloride solutions. SECM approach curves and area scans measured at open-circuit potential (OCP) of the samples in the feedback mode using a redox mediator evidence a negative feedback effect caused by the surface passive film. For the anodic polarization of the sample, the substrate generation-tip collection mode enables to observe local generation of iron (II) ions, as well as formation of molecular oxygen. For the uncoated AISI 446 sample, localized corrosion is detected in sodium sulphate solution simultaneously with oxygen formation at anodic potentials of 1.0 V vs. Ag/AgCl, whereas significant pitting corrosion is observed even at 0.2 V vs. Ag/AgCl in potassium chloride solution. The Ti-coated AISI 446 sample reveals enhanced corrosion resistance in both test solutions, without any evidence of iron (II) ions generation at anodic potentials of 1.2 V vs. Ag/AgCl, where only oxygen formation is observed.展开更多
Introduction Centres of Excellence are long-term collaborative research entities that create synergism between the expertise of publicly funded research actors with strong industry dir-ection.These centres are focused...Introduction Centres of Excellence are long-term collaborative research entities that create synergism between the expertise of publicly funded research actors with strong industry dir-ection.These centres are focused on strategic research of high relevance for the industry,while building the funda-mental knowledge and competence to push the scientific forefront-a truly collaborative effort-critical mass of re-searchers,students and industry.展开更多
Deposition patterns can significantly affect residual stress distribution in additive manufacturing processes.In this paper,a novel pattern,the S-pattern,is proposed for the metal additive manufacturing process.The fi...Deposition patterns can significantly affect residual stress distribution in additive manufacturing processes.In this paper,a novel pattern,the S-pattern,is proposed for the metal additive manufacturing process.The finite element method is used to study the temperature field and the stress field of a cuboid structure under the S-pattern and five other representative patterns:zig-zag,raster,alternate-line,in-out spiral,and out-in spiral.The results show that the S-pattern achieves the lowest values of both equivalent residual stress and maximum principal residual stress,and the warpage of the S-pattern is close to that of counterparts.By analyzing the temperature and stress fields under all patterns,it is found that the residual stress distribution is determined by the uniformity of temperature distribution which is correlated with the peak temperatures of corners.The equivalent residual stress and the maximum principal residual stress are inversely correlated with the average peak temperature and the minimum peak temperature of corners,respectively.These correlations between temperature and residual stress provide an effective approach to evaluate the residual stress of different patterns and guide the deposition process in practice.展开更多
Highly stretchable and transparent ionic conducting materials have enabled new concepts of electronic devices denoted as iontronics,with a distinguishable working mechanism and performances from the conventional elect...Highly stretchable and transparent ionic conducting materials have enabled new concepts of electronic devices denoted as iontronics,with a distinguishable working mechanism and performances from the conventional electronics.However,the existing ionic conducting materials can hardly bear the humidity and temperature change of our daily life,which has greatly hindered the development and real-world application of iontronics.Herein,we design an ion gel possessing unique traits of hydrophobicity,humidity insensitivity,wide working temperature range(exceeding 100℃,and the range covered our daily life temperature),high conductivity(10^(-3)~10^(-5) S/cm),extensive stretchability,and high transparency,which is among the bestperforming ionic conductors ever developed for flexible iontronics.Several ion gel-based iontronics have been demonstrated,including large-deformation sensors,electroluminescent devices,and ionic cables,which can serve for a long time under harsh conditions.The designed material opens new potential for the real-world application progress of iontronics.展开更多
The prediction of material properties based on density-functional theory has become routinely common,thanks,in part,to the steady increase in the number and robustness of available simulation packages.This plurality o...The prediction of material properties based on density-functional theory has become routinely common,thanks,in part,to the steady increase in the number and robustness of available simulation packages.This plurality of codes and methods is both a boon and a burden.While providing great opportunities for cross-verification,these packages adopt different methods,algorithms,and paradigms,making it challenging to choose,master,and efficiently use them.We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification.We introduce design rules for reusable,code-agnostic,workflow interfaces to compute well-defined material properties,which we implement for eleven quantum engines and use to compute various material properties.Each implementation encodes carefully selected simulation parameters and workflow logic,making the implementer’s expertise of the quantum engine directly available to nonexperts.All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.展开更多
基金partially funded by the GTCLC-NEG project,which received funding from the European Union’s Horizon 2020 Research and Innovation Programme under the Marie Sklodowska-Curie Grant Agreement (101018756)the Brisk 2 European project (731101)for funding this project.The project acronym was B2PB-SIN2-1001,and the project title was“Optimization of catalytic pyrolysis of digestate and sewage sludge.”。
文摘Catalytic pyrolysis of digestate to produce aromatic hydrocarbons can be combined with anaerobic fermentation to effectively transform and utilize all biomass components,which can achieve the meaningful purpose of transforming waste into high-value products.This study explored whether catalytic pyrolysis of digestate is feasible to prepare aromatic hydrocarbons by analyzing the thermogravimetric characteristics,pyrolysis characteristics,and catalytic pyrolysis characteristics of digestate.For digestate pyrolysis,an increase in temperature was found to elevate the CO,CH_4,and monocyclic aromatic hydrocarbon(benzene,toluene,and xylene;BTX)content,whereas it decreased the contents of phenols,acids,aldehydes,and other oxygenates.Furthermore,the catalytic pyrolysis process effectively inhibited the acids,phenols,and furans in the liquid,whereas the yield of BTX increased from 25.45%to 45.99%,and the selectivity of xylene was also increased from 10.32%to 28.72%after adding ZSM-5.ZSM-5 also inhibited the production of nitrogenous compounds.
基金support from the Research Council of Norway provided by the Norwegian Center for Transmission Electron Microscopy,NORTEM(197405/F50)NTNU NanoLab(grant number 245963)which have provided the characterization toolsthe strategic funding support provided by Department of Chemical Engineering,NTNU,Trondheim,Norway.
文摘To achieve efficient photocatalytic H_(2) generation from water using earth-abundant and cost-effective materials,a simple synthesis method for carbon-doped CdS particles wrapped with graphene(C-doped CdS@G)is reported.The doping effect and the application of graphene as cocatalyst for CdS is studied for photocatalytic H_(2) generation.The most active sample consists of CdS and graphene(CdS-0.15G)exhibits promising photocatalytic activity,producing 3.12 mmol g^-(1) h^-(1) of H_(2) under simulated solar light which is^4.6 times superior than pure CdS nanoparticles giving an apparent quantum efficiency(AQY)of 11.7%.The enhanced photocatalytic activity for H_(2) generation is associated to the narrowing of the bandgap,enhanced light absorption,fast interfacial charge transfer,and higher carrier density(N_(D))in C-doped CdS@G samples.This is achieved by C doping in CdS nanoparticles and the formation of a graphene shell over the C-doped CdS nanoparticles.After stability test,the spent catalysts sample was also characterized to investigate the nanostructure.
基金supported partialy by the National Natural Science Foundation of China(No.51973171)Young Talent Support Plan of Xi’an Jiaotong University and Innovation Capability Support Program of Shaanxi(No.2018PT-28,2019PT-05)
文摘The development of metallic lithium anode is restrained by lithium dendrite growth during cycling.The solid polymer electrolyte with high mechanical strength and lithium ion conductivity could be applied to inhibit lithium dendrite growth.To prepare the high-performance solid polymer electrolyte,the environment-friendly and cheap bacterial cellulose(BC)is used as filler incorporating with PEO-based electrolyte owing to good mechanical properties and Li salts compatibility.PEO/Li TFSI/BC composite solid polymer electrolytes(CSPE)are prepared easily by aqueous mixing in water.The lithium ion transference number of PEO/Li TFSI/BC CSPE is 0.57,which is higher than PEO/Li TFSI solid polymer electrolyte(SPE)(0.409).The PEO/Li TFSI/BC CSPE exhibits larger tensile strength(4.43 MPa)than PEO/Li TFSI SPE(1.34 MPa).The electrochemical window of composite electrolyte is widened 1.43 V by adding BC.Density functional theory calculations indicate that flex of PEO chains around Li atoms is suppressed,suggesting the enhanced lithium ion conductivity.Frontier molecular orbitals results suggest that an unfavorable intermolecular charge transfer lead to achieve higher potential for BC composite electrolyte.All solid-state Li metal battery with PEO/Li TFSI/BC CSPE delivers longer cycle life for 600 cycles than PEO/Li TFSI SPE battery(50 cycles).Li symmetrical battery using PEO/Li TFSI/BC CSPE could be stable for 1160 h.
基金the Research Council of Norway for financial support of the research project“Sustainable and Energy Efficient Electrochemical Production and Refining of Metals(SUPREME)”project no.228296 under the ENERGIX programthe Research Council of Norway for its Center of Excellence Funding scheme for Porelab,project no.262644。
文摘Thermo-electrochemical cells with inexpensive molten carbonate electrolyte and(CO2|O2) gas electrodes allow the possible conversion of high temperature waste heat from industrial processes into electricity.The cell containing eutectic(Li,Na)2CO3 electrolyte with solid Mg O dispersion delivers a large Seebeck coefficient of-1.7 m V/K. At present, the(CO2|O2) gas electrodes use metallic gold as current collectors in order to avoid the formation of interfering oxide layers during operation. For further reduction in energy generation cost, the gold current collectors should be replaced with an inexpensive and stable alternative.In this study, the suitability of the(molten carbonate fuel cell) MCFC’s nickel-based cathodes to operate the molten-carbonate thermo-electrochemical cell, was investigated. Ni current collectors were examined in two different states, as Ni O and as lithiated Ni O(LixNi1-xO). The Ni O phase shows higher stability than the LixNi1-xO while the Seebeck coefficient remains above-1.2 m V/K.
基金funding from the EEA Grants 2014-2021,under Project contract No.2/2019 CoDe-PEM(EEA RO-NO-2018-0502).
文摘The components of proton exchange membrane water electrolysers frequently experience corrosion issues, especially at high anodic polarization, that restrict the use of more affordable alternatives to titanium. Here, we investigate localized corrosion processes of bare and Ti-coated AISI 446 ferritic stainless steel under anodic polarization by scanning electrochemical microscopy (SECM) in sodium sulphate and potassium chloride solutions. SECM approach curves and area scans measured at open-circuit potential (OCP) of the samples in the feedback mode using a redox mediator evidence a negative feedback effect caused by the surface passive film. For the anodic polarization of the sample, the substrate generation-tip collection mode enables to observe local generation of iron (II) ions, as well as formation of molecular oxygen. For the uncoated AISI 446 sample, localized corrosion is detected in sodium sulphate solution simultaneously with oxygen formation at anodic potentials of 1.0 V vs. Ag/AgCl, whereas significant pitting corrosion is observed even at 0.2 V vs. Ag/AgCl in potassium chloride solution. The Ti-coated AISI 446 sample reveals enhanced corrosion resistance in both test solutions, without any evidence of iron (II) ions generation at anodic potentials of 1.2 V vs. Ag/AgCl, where only oxygen formation is observed.
文摘Introduction Centres of Excellence are long-term collaborative research entities that create synergism between the expertise of publicly funded research actors with strong industry dir-ection.These centres are focused on strategic research of high relevance for the industry,while building the funda-mental knowledge and competence to push the scientific forefront-a truly collaborative effort-critical mass of re-searchers,students and industry.
基金funded by the Chinese Scholarship Council and the Research Council of Norway through the Petromaks2 program(Project No.281927)the BIA Program(Project No.269558)。
文摘Deposition patterns can significantly affect residual stress distribution in additive manufacturing processes.In this paper,a novel pattern,the S-pattern,is proposed for the metal additive manufacturing process.The finite element method is used to study the temperature field and the stress field of a cuboid structure under the S-pattern and five other representative patterns:zig-zag,raster,alternate-line,in-out spiral,and out-in spiral.The results show that the S-pattern achieves the lowest values of both equivalent residual stress and maximum principal residual stress,and the warpage of the S-pattern is close to that of counterparts.By analyzing the temperature and stress fields under all patterns,it is found that the residual stress distribution is determined by the uniformity of temperature distribution which is correlated with the peak temperatures of corners.The equivalent residual stress and the maximum principal residual stress are inversely correlated with the average peak temperature and the minimum peak temperature of corners,respectively.These correlations between temperature and residual stress provide an effective approach to evaluate the residual stress of different patterns and guide the deposition process in practice.
基金supported partially by the National Natural Science Foundation of China (51973171, 51873170)the Young Talent Support Plan of Xi’an Jiaotong University。
基金This research was supported by the National Natural Science Foundation of China(Nos.51773165 and 11772249)the Fundamental Research Funds for the Central Universities(xjj2015119)the Young Talent Support Plan of Xi’an Jiaotong University。
文摘Highly stretchable and transparent ionic conducting materials have enabled new concepts of electronic devices denoted as iontronics,with a distinguishable working mechanism and performances from the conventional electronics.However,the existing ionic conducting materials can hardly bear the humidity and temperature change of our daily life,which has greatly hindered the development and real-world application of iontronics.Herein,we design an ion gel possessing unique traits of hydrophobicity,humidity insensitivity,wide working temperature range(exceeding 100℃,and the range covered our daily life temperature),high conductivity(10^(-3)~10^(-5) S/cm),extensive stretchability,and high transparency,which is among the bestperforming ionic conductors ever developed for flexible iontronics.Several ion gel-based iontronics have been demonstrated,including large-deformation sensors,electroluminescent devices,and ionic cables,which can serve for a long time under harsh conditions.The designed material opens new potential for the real-world application progress of iontronics.
基金This work is supported by the MARVEL National Centre of Competence in Research(NCCR)funded by the Swiss National Science Foundation(grant agreement ID 51NF40-182892)by the European Union’s Horizon 2020 research and innovation program under Grant Agreement No.824143(European MaX Centre of Excellence“Materials design at the Exascale”)and Grant Agreement No.814487(INTERSECT project).We thank M.Giantomassi and J.-M.Beuken for their contributions in adding support for PseudoDojo tables to the aiida-pseudo(https://github.com/aiidateam/aiida-pseudo)plugin.We also thank X.Gonze,M.Giantomassi,M.Probert,C.Pickard,P.Hasnip,J.Hutter,M.Iannuzzi,D.Wortmann,S.Blügel,J.Hess,F.Neese,and P.Delugas for providing useful feedback on the various quantum engine implementations.S.P.acknowledges support from the European Unions Horizon 2020 Research and Innovation Programme,under the Marie Skłodowska-Curie Grant Agreement SELPH2D No.839217 and computer time provided by the PRACE-21 resources MareNostrum at BSC-CNS+6 种基金E.F.-L.acknowledges the support of the Norwegian Research Council(project number 262339)and computational resources provided by Sigma2P.Z.-P.thanks to the Faraday Institution CATMAT project(EP/S003053/1,FIRG016) for financial supportKE acknowledges the Swiss National Science Foundation(grant number 200020-182015)G.Pi.and K.E.acknowledge the swissuniversities“Materials Cloud”(project number 201-003).Work at ICMAB is supported by the Severo Ochoa Centers of Excellence Program(MICINN CEX2019-000917-S)by PGC2018-096955-B-C44(MCIU/AEI/FEDER,UE),and by GenCat 2017SGR1506B.Z.thanks to the Faraday Institution FutureCat project(EP/S003053/1,FIRG017) for financial supportJ.B.and V.T.acknowledge support by the Joint Lab Virtual Materials Design(JLVMD)of the Forschungszentrum Jülich.
文摘The prediction of material properties based on density-functional theory has become routinely common,thanks,in part,to the steady increase in the number and robustness of available simulation packages.This plurality of codes and methods is both a boon and a burden.While providing great opportunities for cross-verification,these packages adopt different methods,algorithms,and paradigms,making it challenging to choose,master,and efficiently use them.We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification.We introduce design rules for reusable,code-agnostic,workflow interfaces to compute well-defined material properties,which we implement for eleven quantum engines and use to compute various material properties.Each implementation encodes carefully selected simulation parameters and workflow logic,making the implementer’s expertise of the quantum engine directly available to nonexperts.All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure.
