A 3D nitrogen⁃doped graphene/multi⁃walled carbon nanotube(CS⁃GO⁃NCNT)crosslinked network mate⁃rial was successfully synthesized utilizing chitosan and melamine as carbon and nitrogen sources,concomitant with the incor...A 3D nitrogen⁃doped graphene/multi⁃walled carbon nanotube(CS⁃GO⁃NCNT)crosslinked network mate⁃rial was successfully synthesized utilizing chitosan and melamine as carbon and nitrogen sources,concomitant with the incorporation of multi⁃wall carbon nanotubes and employing freeze drying technology.The material amalgamates the merits of 1D/2D hybrid carbon materials,wherein 1D carbon nanotubes confer robustness and expedited elec⁃tron transport pathways,while 2D graphene sheets facilitate rapid ion migration.Furthermore,the introduction of nitrogen heteroatoms serves to furnish additional active sites for lithium storage.When served as an anode material for lithium⁃ion batteries,the CS⁃GO⁃NCNT electrode delivered a reversible capacity surpassing 500 mAh·g^(-1),mark⁃edly outperforming commercial graphite anodes.Even after 300 cycles at a high current density of 1 A·g^(-1),it remained a reversible capacity of up to 268 mAh·g^(-1).展开更多
A simple calcination method was employed to prepare a Z-scheme N-doped K4Nb6O17/g-C3N4(KCN)heterojunction photocatalyst,in which the electronic structure of K4Nb6O17 was regulated by N-doping,and g-C3N4 was formed bot...A simple calcination method was employed to prepare a Z-scheme N-doped K4Nb6O17/g-C3N4(KCN)heterojunction photocatalyst,in which the electronic structure of K4Nb6O17 was regulated by N-doping,and g-C3N4 was formed both on the surface and within the interlayer spaces of K4Nb6O17.The KCN composite showed profoundly improved photocatalytic activity for both H2 generation and RhB degradation compared to its counterparts.This improved performance was attributed to the synergistic effects of N-doping,which broadened its light harvesting ability,and heterojunction formation,which increased the charge separation rate.The relatively low BET specific surface area of the KCN composite had little effect on its photocatalytic activity.Based on ESR spectroscopy studies,•O2^−,•OH,and h^+are the main active species in the photocatalytic degradation of RhB.Thus,it is reasonable to propose a Z-scheme photocatalytic mechanism over the KCN composite,which exhibits the dual advantages of efficient charge separation and high redox ability.Our work provides a simple approach for constructing large-scale Z-scheme heterojunction photocatalysts with high photocatalytic performance.展开更多
The efficient synthesis of methanol and ethylene glycol via the chemoselective hydrogenation of ethylene carbonate(EC) is important for the sustainable utilization of CO_2 to produce commodity chemicals and fuels. I...The efficient synthesis of methanol and ethylene glycol via the chemoselective hydrogenation of ethylene carbonate(EC) is important for the sustainable utilization of CO_2 to produce commodity chemicals and fuels. In this work, a series of β-cyclodextrin-modified Cu/SiO_2 catalysts were prepared by ammonia evaporation method for the selective hydrogenation of EC to co-produce methanol and ethylene glycol. The structure and physicochemical properties of the catalysts were characterized in detail by N_2 physisorption, XRD, N_2O titration, H_2-TPR, TEM, and XPS/XAES. Compared with the unmodified 25 Cu/SiO_2 catalyst, the involvement of β-cyclodextrin in 5β-25 Cu/SiO_2 could remarkably increase the catalytic activity—excellent activity of 1178 mgEC g_(cat)^(–1) h^(–1) with 98.8%ethylene glycol selectivity, and 71.6% methanol selectivity could be achieved at 453 K. The remarkably improved recyclability was primarily attributed to the remaining proportion of Cu~+/(Cu^0+Cu~+). Furthermore, the DFT calculation results demonstrated that metallic Cu^0 dissociated adsorbed H_2, while Cu~+ activated the carbonyl group of EC and stabilized the intermediates. This study is a facile and efficient method to prepare highly dispersed Cu catalysts—this is also an effective and stable heterogeneous catalyst system for the sustainable synthesis of ethylene glycol and methanol via indirect chemical utilization of CO_2.展开更多
The fabrication of S-scheme heterojunctions with fast charge transfer and good interface contacts,such as intermolecularπ–πinteractions,is a promising approach to improve photocatalytic performance.A unique two-dim...The fabrication of S-scheme heterojunctions with fast charge transfer and good interface contacts,such as intermolecularπ–πinteractions,is a promising approach to improve photocatalytic performance.A unique two-dimensional/two-dimensional(2D/2D)S-scheme heterojunction containing TpPa-1-COF/g-C_(3)N_(4) nanosheets(denoted as TPCNNS)was developed.The established maximum interfacial interaction between TpPa-1-COF NS and g-C_(3)N_(4) NS may result in aπ–πconjugated heterointerface.Furthermore,the difference in the work functions of TpPa-1-COF and g-C_(3)N_(4) results in a large Fermi level gap,leading to upward/downward band edge bending.The spontaneous interfacial charge transfer from g-C_(3)N_(4) to TpPa-1-COF at theπ–πconjugated interface area results in the presence of a built-in electric field,according to the charge density difference analysis based on density functional theory calculations.Such an enhanced built-in electric field can efficiently drive directional charge migration via the S-scheme mechanism,which enhances charge separation and utilization.Thus,an approximately 2.8 and 5.6 times increase in the photocatalytic hydrogen evolution rate was recorded in TPCNNS-2(1153μmol g^(-1) h^(-1))compared to pristine TpPa-1-COF and g-C_(3)N_(4) NS,respectively,under visible light irradiation.Overall,this work opens new avenues in the fabrication of 2D/2Dπ–πconjugated S-scheme heterojunction photocatalysts with highly efficient hydrogen evolution performance.展开更多
In recent years,multiple-load automatic guided vehicle(AGV)is increasingly used in the logistics transportation fields,owing to the advantages of smaller fleet size and fewer occurrences of traffic congestion.However,...In recent years,multiple-load automatic guided vehicle(AGV)is increasingly used in the logistics transportation fields,owing to the advantages of smaller fleet size and fewer occurrences of traffic congestion.However,one main challenge lies in the deadlock-avoidance for the dispatching process of a multiple-load AGV system.To prevent the system from falling into a deadlock,a strategy of keeping the number of jobs in the system(NJIS)at a low level is adopted in most existing literatures.It is noteworthy that a low-level NJIS will make the processing machine easier to be starved,thereby reducing the system efficiency unavoidably.The motivation of the paper is to develop a deadlock-avoidance dispatching method for a multiple-load AGV system operating at a high NJIS level.Firstly,the deadlock-avoidance dispatching method is devised by incorporating a deadlock-avoidance strategy into a dispatching procedure that contains four sub-problems.In this strategy,critical tasks are recognized according to the status of workstation buffers,and then temporarily forbidden to avoid potential deadlocks.Secondly,three multiattribute dispatching rules are designed for system efficiency,where both the traveling distance and the buffer status are taken into account.Finally,a simulation system is developed to evaluate the performance of the proposed deadlock-avoidance strategy and dispatching rules at different NJIS levels.The experimental results demonstrate that our deadlock-avoidance dispatching method can improve the system efficiency at a high NJIS level and the adaptability to various system settings,while still avoiding potential deadlocks.展开更多
During the process of deep?hole gun drilling,the shape of the chip is a significant factor affecting the final quality.The relationship between chip forming mechanism and process parameters has always been a complicat...During the process of deep?hole gun drilling,the shape of the chip is a significant factor affecting the final quality.The relationship between chip forming mechanism and process parameters has always been a complicated problem in deep?hole drilling.This paper investigates Ti6Al4V titanium alloy to address this issue.First,the four processes and influencing factors of forming spiral chips are analyzed theoretically.Second,the fracture mechanism of chips in drilling Ti6Al4V titanium alloy is analyzed by scanning electron microscopy.Finally,the influences of cutting speed,feed rate and coolant oil pressure on chip shape are analyzed through drilling experiments and fluid simulation.The relationship between chip compression ratio and surface roughness is obtained through chip thickness measurement.This research can provide a guide for optimizing parameters of deep?hole gun drilling on Ti6Al4V titanium alloy.展开更多
Cerium‐based catalysts are very attractive for the catalytic abatement of nitrogen oxides(NOx)emitted from stationary sources.However,the main challenge is still achieving satisfactory catalytic activity in the low‐...Cerium‐based catalysts are very attractive for the catalytic abatement of nitrogen oxides(NOx)emitted from stationary sources.However,the main challenge is still achieving satisfactory catalytic activity in the low‐temperature range and tolerance to SO2 poisoning.In the present work,two series of Mo‐modified CeO_(2)catalysts were respectively obtained through a wet impregnation method(Mo‐CeO_(2))and a co‐precipitation method(MoCe‐cp),and the roles of the Mo species were systematically investigated.Activity tests showed that the Mo‐CeO_(2)catalyst displayed much higher NO conversion at low temperature and anti‐SO2 ability than MoCe‐cp.The optimal Mo‐CeO_(2)catalyst displayed over 80%NO elimination efficiency even at 150°C and remarkable SO2 resistance at 250°C(nearly no activity loss after 40 h test).The characterization results indicated that the introduced Mo species were highly dispersed on the Mo‐CeO_(2)catalyst surface,thereby providing more Brønsted acid sites and inhibiting the formation of stable adsorbed NOx species.These factors synergistically promote the selective catalytic reduction(SCR)reaction in accordance with the Eley‐Rideal(E‐R)reaction path on the Mo‐CeO_(2)catalyst.Additionally,the molybdenum surface could protect CeO_(2)from SO2 poisoning;thus,the reducibility of the Mo‐CeO_(2)catalyst declined slightly to an adequate level after sulfation.The results in this work indicate that surface modification with Mo species may be a simple method of developing highly efficient cerium‐based SCR catalysts with superior SO2 durability.展开更多
Tin dioxide (SnO2) has attracted broad interest due to its particular gas-sensor property. Nano- or atom-scale SnO2 material has always been the aim in order to ultimately improve the sensitivity. However, until now, ...Tin dioxide (SnO2) has attracted broad interest due to its particular gas-sensor property. Nano- or atom-scale SnO2 material has always been the aim in order to ultimately improve the sensitivity. However, until now, it remains difficult to synthesize SnO2 nanoclusters by using traditional methods. In the present work, we have achieved the preparation of SnO2 nanoclusters by using the cluster beam deposition technique. The obtained nanoclusters were well characterized by high resolution transmission electron microscope HR-TEM. Results indicated the formation of the well-dispersed SnO2 nanoclusters with uniform size distribution (5-7 nm). Furthermore, an obvious metal insulator transition was observed by gating with ionic liquid. Combined with theory calculation, the corresponding mechanism was systematically analyzed from oxygen vacancy induced electron doping.展开更多
We have investigated the adsorption of nine different adatoms on the(111)and(100)surfaces of Iridium(Ir)using first principles density functional theory.The study explores surface functionalization of Ir which would p...We have investigated the adsorption of nine different adatoms on the(111)and(100)surfaces of Iridium(Ir)using first principles density functional theory.The study explores surface functionalization of Ir which would provide important information for further study of its functionality in catalysis and other surface applications.The adsorption energy,stable geometry,density of states and magnetic moment are some of the physical quantities of our interest.The study reveals that the three-/four-fold hollow site is energetically the most favorable adsorption site on the(111)/(100)surface of Ir.The investigation on a wide range of coverages(from 0.04 to 1 monolayer)reveals the strong coverage dependence of adsorption energy of the adsorbate atoms.The adsorption energy is found to increase as the coverage increases,implying a repulsive interaction between the adsorbates.Strong hybridization between the adsorbates and the substrate electronic states is revealed to impact the adsorption,while the magnetic moment of the adsorbates is found to be suppressed.The Bader analysis reveals significant amount of charge transfers between the adsorbate atoms and the substrate.The binding of adsorbate atoms on the(100)surface is observed to be moderately stronger as compared to that on the(111)surface.展开更多
Chip shape is one of the important factors that affect the processing quality of the deep hole.The flow field of 17 mm standard gun-drill is simulated by taking the coolant pressure as a single factor variable,and the...Chip shape is one of the important factors that affect the processing quality of the deep hole.The flow field of 17 mm standard gun-drill is simulated by taking the coolant pressure as a single factor variable,and the influence of coolant pressure on chip forming is discussed by combining with experiments in this paper.The results show that at the initial stage of chip forming,the flow of cutting fluid will intensify the lateral crimp of chips,and then affect the crimp radius of the chip and the number of turns of the crimp screw.The lateral crimp degree increases first and then decreases with the increase of coolant pressure,and the crimp degree is the smallest at 3 MPa.In addition,during the chip removal process,the stream shrinking in the flow field is the main influencing factor that drive and force the chip to break again,and their influence on the chip removal and chip breaking is proportional to the coolant pressure.展开更多
A nanocomposite electrocatalyst was prepared with the method of cluster beam deposition of palladium nanoparticle thin lms on carbon nanoparticle supporting layers and used as sensitive nonenzyme hydrogen peroxide sen...A nanocomposite electrocatalyst was prepared with the method of cluster beam deposition of palladium nanoparticle thin lms on carbon nanoparticle supporting layers and used as sensitive nonenzyme hydrogen peroxide sensors. An enhancement on the electrocatalytic activity of the palladium nanoparticles toward H2O2 reduction was observed, which was related to the coverage of the carbon nanoparticles. With one monolayer of carbon nanoparticles, the H2O2 detection sensitivity reached the maximum, which was more than twice of that of the pure Pd nanoparticles.展开更多
随着我国对建筑的节能减排日益重视,已在建筑节能领域取得了长足进步,但,运用现有的模拟技术和软件尚不能有效的辅助实现基于建筑性能的整体建筑设计。"绿建设计工作室VDS-GB"(Virtual Design Studio for Green Building)正是...随着我国对建筑的节能减排日益重视,已在建筑节能领域取得了长足进步,但,运用现有的模拟技术和软件尚不能有效的辅助实现基于建筑性能的整体建筑设计。"绿建设计工作室VDS-GB"(Virtual Design Studio for Green Building)正是1个为促进多学科集成设计而研发的软件平台,该平台可以在建筑设计全过程中协助建筑师、工程师和项目管理团队之间的合作,辅助建筑能耗及建筑环境的优化设计。该软件目前正在研发中,其开发需要满足和实现绿色建筑设计过程中各个学科的要求。本文主要阐述了:VDS-GB软件平台的研发目标和设计要求;与绿色建筑设计的设计流程、性能优化策略相关联的方法;并用1个简化的设计案例说明VDS-GB的用户工作流程。展开更多
文摘A 3D nitrogen⁃doped graphene/multi⁃walled carbon nanotube(CS⁃GO⁃NCNT)crosslinked network mate⁃rial was successfully synthesized utilizing chitosan and melamine as carbon and nitrogen sources,concomitant with the incorporation of multi⁃wall carbon nanotubes and employing freeze drying technology.The material amalgamates the merits of 1D/2D hybrid carbon materials,wherein 1D carbon nanotubes confer robustness and expedited elec⁃tron transport pathways,while 2D graphene sheets facilitate rapid ion migration.Furthermore,the introduction of nitrogen heteroatoms serves to furnish additional active sites for lithium storage.When served as an anode material for lithium⁃ion batteries,the CS⁃GO⁃NCNT electrode delivered a reversible capacity surpassing 500 mAh·g^(-1),mark⁃edly outperforming commercial graphite anodes.Even after 300 cycles at a high current density of 1 A·g^(-1),it remained a reversible capacity of up to 268 mAh·g^(-1).
文摘A simple calcination method was employed to prepare a Z-scheme N-doped K4Nb6O17/g-C3N4(KCN)heterojunction photocatalyst,in which the electronic structure of K4Nb6O17 was regulated by N-doping,and g-C3N4 was formed both on the surface and within the interlayer spaces of K4Nb6O17.The KCN composite showed profoundly improved photocatalytic activity for both H2 generation and RhB degradation compared to its counterparts.This improved performance was attributed to the synergistic effects of N-doping,which broadened its light harvesting ability,and heterojunction formation,which increased the charge separation rate.The relatively low BET specific surface area of the KCN composite had little effect on its photocatalytic activity.Based on ESR spectroscopy studies,•O2^−,•OH,and h^+are the main active species in the photocatalytic degradation of RhB.Thus,it is reasonable to propose a Z-scheme photocatalytic mechanism over the KCN composite,which exhibits the dual advantages of efficient charge separation and high redox ability.Our work provides a simple approach for constructing large-scale Z-scheme heterojunction photocatalysts with high photocatalytic performance.
文摘The efficient synthesis of methanol and ethylene glycol via the chemoselective hydrogenation of ethylene carbonate(EC) is important for the sustainable utilization of CO_2 to produce commodity chemicals and fuels. In this work, a series of β-cyclodextrin-modified Cu/SiO_2 catalysts were prepared by ammonia evaporation method for the selective hydrogenation of EC to co-produce methanol and ethylene glycol. The structure and physicochemical properties of the catalysts were characterized in detail by N_2 physisorption, XRD, N_2O titration, H_2-TPR, TEM, and XPS/XAES. Compared with the unmodified 25 Cu/SiO_2 catalyst, the involvement of β-cyclodextrin in 5β-25 Cu/SiO_2 could remarkably increase the catalytic activity—excellent activity of 1178 mgEC g_(cat)^(–1) h^(–1) with 98.8%ethylene glycol selectivity, and 71.6% methanol selectivity could be achieved at 453 K. The remarkably improved recyclability was primarily attributed to the remaining proportion of Cu~+/(Cu^0+Cu~+). Furthermore, the DFT calculation results demonstrated that metallic Cu^0 dissociated adsorbed H_2, while Cu~+ activated the carbonyl group of EC and stabilized the intermediates. This study is a facile and efficient method to prepare highly dispersed Cu catalysts—this is also an effective and stable heterogeneous catalyst system for the sustainable synthesis of ethylene glycol and methanol via indirect chemical utilization of CO_2.
文摘The fabrication of S-scheme heterojunctions with fast charge transfer and good interface contacts,such as intermolecularπ–πinteractions,is a promising approach to improve photocatalytic performance.A unique two-dimensional/two-dimensional(2D/2D)S-scheme heterojunction containing TpPa-1-COF/g-C_(3)N_(4) nanosheets(denoted as TPCNNS)was developed.The established maximum interfacial interaction between TpPa-1-COF NS and g-C_(3)N_(4) NS may result in aπ–πconjugated heterointerface.Furthermore,the difference in the work functions of TpPa-1-COF and g-C_(3)N_(4) results in a large Fermi level gap,leading to upward/downward band edge bending.The spontaneous interfacial charge transfer from g-C_(3)N_(4) to TpPa-1-COF at theπ–πconjugated interface area results in the presence of a built-in electric field,according to the charge density difference analysis based on density functional theory calculations.Such an enhanced built-in electric field can efficiently drive directional charge migration via the S-scheme mechanism,which enhances charge separation and utilization.Thus,an approximately 2.8 and 5.6 times increase in the photocatalytic hydrogen evolution rate was recorded in TPCNNS-2(1153μmol g^(-1) h^(-1))compared to pristine TpPa-1-COF and g-C_(3)N_(4) NS,respectively,under visible light irradiation.Overall,this work opens new avenues in the fabrication of 2D/2Dπ–πconjugated S-scheme heterojunction photocatalysts with highly efficient hydrogen evolution performance.
基金supported by the National Natural Science Foundation of China(Nos.52005427,61973154)the National Defense Basic Scientific Research Program of China(No.JCKY2018605C004)+1 种基金the Natural Science Research Project of Jiangsu Higher Education Institutions(Nos.19KJB510013,18KJA460009)the Foundation of Graduate Innovation Center in Nanjing University of Aeronautics and Astronautics(No.KFJJ20190516)。
文摘In recent years,multiple-load automatic guided vehicle(AGV)is increasingly used in the logistics transportation fields,owing to the advantages of smaller fleet size and fewer occurrences of traffic congestion.However,one main challenge lies in the deadlock-avoidance for the dispatching process of a multiple-load AGV system.To prevent the system from falling into a deadlock,a strategy of keeping the number of jobs in the system(NJIS)at a low level is adopted in most existing literatures.It is noteworthy that a low-level NJIS will make the processing machine easier to be starved,thereby reducing the system efficiency unavoidably.The motivation of the paper is to develop a deadlock-avoidance dispatching method for a multiple-load AGV system operating at a high NJIS level.Firstly,the deadlock-avoidance dispatching method is devised by incorporating a deadlock-avoidance strategy into a dispatching procedure that contains four sub-problems.In this strategy,critical tasks are recognized according to the status of workstation buffers,and then temporarily forbidden to avoid potential deadlocks.Secondly,three multiattribute dispatching rules are designed for system efficiency,where both the traveling distance and the buffer status are taken into account.Finally,a simulation system is developed to evaluate the performance of the proposed deadlock-avoidance strategy and dispatching rules at different NJIS levels.The experimental results demonstrate that our deadlock-avoidance dispatching method can improve the system efficiency at a high NJIS level and the adaptability to various system settings,while still avoiding potential deadlocks.
基金supported in part by the National Natural Science Foundation of China (No. 51505409)the Jiangsu Postgraduate Research and Practice Innovation Program (SJCX18_0884).
文摘During the process of deep?hole gun drilling,the shape of the chip is a significant factor affecting the final quality.The relationship between chip forming mechanism and process parameters has always been a complicated problem in deep?hole drilling.This paper investigates Ti6Al4V titanium alloy to address this issue.First,the four processes and influencing factors of forming spiral chips are analyzed theoretically.Second,the fracture mechanism of chips in drilling Ti6Al4V titanium alloy is analyzed by scanning electron microscopy.Finally,the influences of cutting speed,feed rate and coolant oil pressure on chip shape are analyzed through drilling experiments and fluid simulation.The relationship between chip compression ratio and surface roughness is obtained through chip thickness measurement.This research can provide a guide for optimizing parameters of deep?hole gun drilling on Ti6Al4V titanium alloy.
文摘Cerium‐based catalysts are very attractive for the catalytic abatement of nitrogen oxides(NOx)emitted from stationary sources.However,the main challenge is still achieving satisfactory catalytic activity in the low‐temperature range and tolerance to SO2 poisoning.In the present work,two series of Mo‐modified CeO_(2)catalysts were respectively obtained through a wet impregnation method(Mo‐CeO_(2))and a co‐precipitation method(MoCe‐cp),and the roles of the Mo species were systematically investigated.Activity tests showed that the Mo‐CeO_(2)catalyst displayed much higher NO conversion at low temperature and anti‐SO2 ability than MoCe‐cp.The optimal Mo‐CeO_(2)catalyst displayed over 80%NO elimination efficiency even at 150°C and remarkable SO2 resistance at 250°C(nearly no activity loss after 40 h test).The characterization results indicated that the introduced Mo species were highly dispersed on the Mo‐CeO_(2)catalyst surface,thereby providing more Brønsted acid sites and inhibiting the formation of stable adsorbed NOx species.These factors synergistically promote the selective catalytic reduction(SCR)reaction in accordance with the Eley‐Rideal(E‐R)reaction path on the Mo‐CeO_(2)catalyst.Additionally,the molybdenum surface could protect CeO_(2)from SO2 poisoning;thus,the reducibility of the Mo‐CeO_(2)catalyst declined slightly to an adequate level after sulfation.The results in this work indicate that surface modification with Mo species may be a simple method of developing highly efficient cerium‐based SCR catalysts with superior SO2 durability.
基金supported by the National Natural Science Foundation of China(No.11704325,No.11604288,and No.11774178)the Natural Science Foundation of Jiangsu Province(BK20170473,BK20160061)the Joint Open Fund of Jiangsu Collaborative Innovation Center for Ecological Building Material and Environmental Protection Equipment and Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province(JH201843)
文摘Tin dioxide (SnO2) has attracted broad interest due to its particular gas-sensor property. Nano- or atom-scale SnO2 material has always been the aim in order to ultimately improve the sensitivity. However, until now, it remains difficult to synthesize SnO2 nanoclusters by using traditional methods. In the present work, we have achieved the preparation of SnO2 nanoclusters by using the cluster beam deposition technique. The obtained nanoclusters were well characterized by high resolution transmission electron microscope HR-TEM. Results indicated the formation of the well-dispersed SnO2 nanoclusters with uniform size distribution (5-7 nm). Furthermore, an obvious metal insulator transition was observed by gating with ionic liquid. Combined with theory calculation, the corresponding mechanism was systematically analyzed from oxygen vacancy induced electron doping.
基金supported by the National Natural Science Foundation of China(No.11750110415,No.11474246,and No.11774178)the Natural Science Foundation of Jiangsu Province(BK20160061)。
文摘We have investigated the adsorption of nine different adatoms on the(111)and(100)surfaces of Iridium(Ir)using first principles density functional theory.The study explores surface functionalization of Ir which would provide important information for further study of its functionality in catalysis and other surface applications.The adsorption energy,stable geometry,density of states and magnetic moment are some of the physical quantities of our interest.The study reveals that the three-/four-fold hollow site is energetically the most favorable adsorption site on the(111)/(100)surface of Ir.The investigation on a wide range of coverages(from 0.04 to 1 monolayer)reveals the strong coverage dependence of adsorption energy of the adsorbate atoms.The adsorption energy is found to increase as the coverage increases,implying a repulsive interaction between the adsorbates.Strong hybridization between the adsorbates and the substrate electronic states is revealed to impact the adsorption,while the magnetic moment of the adsorbates is found to be suppressed.The Bader analysis reveals significant amount of charge transfers between the adsorbate atoms and the substrate.The binding of adsorbate atoms on the(100)surface is observed to be moderately stronger as compared to that on the(111)surface.
基金supported in part by the National Natural Science Foundation of China (No. 51505409)the Six Talent Peak Project in Jiangsu Province (No. GDZB-080)the Natural Science Research in Jiangsu Province(No.17KJB460008)。
文摘Chip shape is one of the important factors that affect the processing quality of the deep hole.The flow field of 17 mm standard gun-drill is simulated by taking the coolant pressure as a single factor variable,and the influence of coolant pressure on chip forming is discussed by combining with experiments in this paper.The results show that at the initial stage of chip forming,the flow of cutting fluid will intensify the lateral crimp of chips,and then affect the crimp radius of the chip and the number of turns of the crimp screw.The lateral crimp degree increases first and then decreases with the increase of coolant pressure,and the crimp degree is the smallest at 3 MPa.In addition,during the chip removal process,the stream shrinking in the flow field is the main influencing factor that drive and force the chip to break again,and their influence on the chip removal and chip breaking is proportional to the coolant pressure.
基金supported by the National Natural Science Foundation of China(No.11627806 and No.61301015)supported by a Project funded by the Priority Academic Programme Development of Jiangsu Higher Education Institutions
文摘A nanocomposite electrocatalyst was prepared with the method of cluster beam deposition of palladium nanoparticle thin lms on carbon nanoparticle supporting layers and used as sensitive nonenzyme hydrogen peroxide sensors. An enhancement on the electrocatalytic activity of the palladium nanoparticles toward H2O2 reduction was observed, which was related to the coverage of the carbon nanoparticles. With one monolayer of carbon nanoparticles, the H2O2 detection sensitivity reached the maximum, which was more than twice of that of the pure Pd nanoparticles.
文摘随着我国对建筑的节能减排日益重视,已在建筑节能领域取得了长足进步,但,运用现有的模拟技术和软件尚不能有效的辅助实现基于建筑性能的整体建筑设计。"绿建设计工作室VDS-GB"(Virtual Design Studio for Green Building)正是1个为促进多学科集成设计而研发的软件平台,该平台可以在建筑设计全过程中协助建筑师、工程师和项目管理团队之间的合作,辅助建筑能耗及建筑环境的优化设计。该软件目前正在研发中,其开发需要满足和实现绿色建筑设计过程中各个学科的要求。本文主要阐述了:VDS-GB软件平台的研发目标和设计要求;与绿色建筑设计的设计流程、性能优化策略相关联的方法;并用1个简化的设计案例说明VDS-GB的用户工作流程。