In this work,the hierarchical CoNiO_(2)@CeO_(2)nanosheet composites were successfully prepared by a one-step hydrothermal process with a subsequent annealing process for the first time.The CeO_(2)nanoparticles success...In this work,the hierarchical CoNiO_(2)@CeO_(2)nanosheet composites were successfully prepared by a one-step hydrothermal process with a subsequent annealing process for the first time.The CeO_(2)nanoparticles successfully deposit on the surface of CoNiO_(2)nanosheet,and benefit the improvement of electrical contact between CoNiO_(2)and CeO_(2).CeO_(2)modification improve the reversibility of insertion/extraction of Li-ions and electrochemical reaction activity,and promotes the transport of Li-ions.Benefited of the unique architecture and component,the CoNiO_(2)@CeO_(2)nanosheet composites show high-reversible capacities,excellent cycling stability and good rate capability.The CoNiO_(2)@CeO_(2)(5.0 wt%)shows a charge/discharge capacity of 867.1/843.2 m Ah g^(-1)after 600 cycles at 1 A g^(-1),but the pristine CoNiO_(2)@CeO_(2)nanosheet only delivers a charge/discharge capacity of 516.9/517.6 m Ah g^(-1)after 500 cycles.The first-principles calculation reveals that valid interfaces between CeO_(2)and NiCoO_(2)can be formed,and the formation process of the interfaces is exothermic.The strong interfacial interaction resulting in an excellent structure stability and thus a cycling stability of the CoNiO_(2)@CeO_(2)material.This work provides an effective strategy to develop highperformance anode materials for advanced a lithium-ion battery,and the CoNiO_(2)@CeO_(2)nanosheet shows a sizeable potential as an anode material for next generation of high-energy Li-ion batteries.展开更多
The exposure of Al-5Cu alloy to an external stress with normal aging was carried out. The effects of external stress-aging on the morphology and precipitation behavior of θ＂ phase were investigated by transmission e...The exposure of Al-5Cu alloy to an external stress with normal aging was carried out. The effects of external stress-aging on the morphology and precipitation behavior of θ＂ phase were investigated by transmission electron microscopy （TEM）, differential scanning calorimetry （DSC） and first principle calculation. The size of the θ＂ phase precipitated plates in stress-aging （453 K, 6 h, 50 MPa） is 19.83 nm, which is smaller than that of those present （28.79 nm） in stress-flee aging （453 K, 6 h）. The precipitation process of θ＂ phase is accelerated by loading external stress aging according to the analysis of DSC results. The apparent activation energy for the external stress-aging is 10% lower than the stress-free one. The first principle calculation results show that the external stress makes a decrease of 6% in the interface energy. The effects of the stress on aging process of the alloy are discussed on the basis of the classical theory. The external stress changes the morphology and precipitation behavior of θ＂ phase because the critical nucleation energy is decreased by 19% under stress aging.展开更多
Magnesium hydride is one of the most promising solid-state hydrogen storage materials for on-board application.Hydrogen desorption from MgH_(2) is accompanied by the formation of the Mg/MgH_(2) interfaces,which may pl...Magnesium hydride is one of the most promising solid-state hydrogen storage materials for on-board application.Hydrogen desorption from MgH_(2) is accompanied by the formation of the Mg/MgH_(2) interfaces,which may play a key role in the further dehydrogenation process.In this work,first-principles calculations have been used to understand the dehydrogenation properties of the Mg(0001)/MgH_(2)(110) interface.It is found that the Mg(0001)/MgH_(2)(110) interface can weaken the Mg-H bond.The removal energies for hydrogen atoms in the interface zone are significantly lower compared to those of bulk MgH_(2).In terms of H mobility,hydrogen diffusion within the interface as well as into the Mg matrix is considered.The calculated energy barriers reveal that the migration of hydrogen atoms in the interface zone is easier than that in the bulk MgH_(2).Based on the hydrogen removal energies and diffusion barriers,we conclude that the formation of the Mg(0001)/MgH_(2)(110) interface facilitates the dehydrogenation process of magnesium hydride.展开更多
Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys.We focus our attentio...Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys.We focus our attention on the diffusion processes of the Ni and Al atoms in the γ and γ ’ phases along the direction perpendicular to the interface.The diffusion mechanisms and the expressions of the diffusion coefficients are presented.The vacancy formation energies,the migration energies,and the activation energies for the diffusing Ni and Al atoms are estimated,and these quantities display the expected and clear transition zones in the vicinity of the interface of about 3–7（002） layers.The local density-of-states profiles of atoms in each（002） layer in the γ and γ ’ phases and the partial density-of-states curves of Re and some of its nearest-neighbor atoms are also presented to explore the electronic effect of the diffusion behavior.展开更多
The electronic structures and properties of electrocatalysts,which depend on the physicochemical structure and metallic element components,could significantly affect their electrocatalytic performance and their future...The electronic structures and properties of electrocatalysts,which depend on the physicochemical structure and metallic element components,could significantly affect their electrocatalytic performance and their future applications in Zn-air battery(ZAB)and overall water splitting(OWS).Here,by combining vacancies and heterogeneous interfacial engineering,three-dimensional(3D)core-shell NiCoP/NiO heterostructures with dominated oxygen vacancies have been controllably in-situ grown on carbon cloth for using as highly efficient electrocatalysts toward hydrogen and oxygen electrochemical reactions.Theoretical calculation and electrochemical results manifest that the hybridization of NiCoP core with NiO shell produces a strong synergistic electronic coupling effect.The oxygen vacancy can enable the emergence of new electronic states within the band gap,crossing the Fermi levels of the two spin components and optimizing the local electronic structure.Besides,the hierarchical core-shell NiCoP/NiO nanoarrays also endow the catalysts with multiple exposed active sites,faster mass transfer behavior,optimized electronic strutures and improved electrochemical performance during ZAB and OWS applications.展开更多
基金financially supported by the National Natural Science Foundation of China(nos.U1960107 and 21773060)Key Program for International S&T Cooperation Projects of China(no.2017YFE0124300)the Fundamental Research Funds for the Central Universities(no.N182304014)
文摘In this work,the hierarchical CoNiO_(2)@CeO_(2)nanosheet composites were successfully prepared by a one-step hydrothermal process with a subsequent annealing process for the first time.The CeO_(2)nanoparticles successfully deposit on the surface of CoNiO_(2)nanosheet,and benefit the improvement of electrical contact between CoNiO_(2)and CeO_(2).CeO_(2)modification improve the reversibility of insertion/extraction of Li-ions and electrochemical reaction activity,and promotes the transport of Li-ions.Benefited of the unique architecture and component,the CoNiO_(2)@CeO_(2)nanosheet composites show high-reversible capacities,excellent cycling stability and good rate capability.The CoNiO_(2)@CeO_(2)(5.0 wt%)shows a charge/discharge capacity of 867.1/843.2 m Ah g^(-1)after 600 cycles at 1 A g^(-1),but the pristine CoNiO_(2)@CeO_(2)nanosheet only delivers a charge/discharge capacity of 516.9/517.6 m Ah g^(-1)after 500 cycles.The first-principles calculation reveals that valid interfaces between CeO_(2)and NiCoO_(2)can be formed,and the formation process of the interfaces is exothermic.The strong interfacial interaction resulting in an excellent structure stability and thus a cycling stability of the CoNiO_(2)@CeO_(2)material.This work provides an effective strategy to develop highperformance anode materials for advanced a lithium-ion battery,and the CoNiO_(2)@CeO_(2)nanosheet shows a sizeable potential as an anode material for next generation of high-energy Li-ion batteries.
基金Project(2012CB619506)supported by the National Basic Research Program of ChinaProject(51071177)supported by the National Natural Science Foundation of China
文摘The exposure of Al-5Cu alloy to an external stress with normal aging was carried out. The effects of external stress-aging on the morphology and precipitation behavior of θ＂ phase were investigated by transmission electron microscopy （TEM）, differential scanning calorimetry （DSC） and first principle calculation. The size of the θ＂ phase precipitated plates in stress-aging （453 K, 6 h, 50 MPa） is 19.83 nm, which is smaller than that of those present （28.79 nm） in stress-flee aging （453 K, 6 h）. The precipitation process of θ＂ phase is accelerated by loading external stress aging according to the analysis of DSC results. The apparent activation energy for the external stress-aging is 10% lower than the stress-free one. The first principle calculation results show that the external stress makes a decrease of 6% in the interface energy. The effects of the stress on aging process of the alloy are discussed on the basis of the classical theory. The external stress changes the morphology and precipitation behavior of θ＂ phase because the critical nucleation energy is decreased by 19% under stress aging.
基金support by the National Natural Science Foundation of China under Grant No.U20A20237 and the High Performance Computing Center of Central South University are gratefully acknowledged.
文摘Magnesium hydride is one of the most promising solid-state hydrogen storage materials for on-board application.Hydrogen desorption from MgH_(2) is accompanied by the formation of the Mg/MgH_(2) interfaces,which may play a key role in the further dehydrogenation process.In this work,first-principles calculations have been used to understand the dehydrogenation properties of the Mg(0001)/MgH_(2)(110) interface.It is found that the Mg(0001)/MgH_(2)(110) interface can weaken the Mg-H bond.The removal energies for hydrogen atoms in the interface zone are significantly lower compared to those of bulk MgH_(2).In terms of H mobility,hydrogen diffusion within the interface as well as into the Mg matrix is considered.The calculated energy barriers reveal that the migration of hydrogen atoms in the interface zone is easier than that in the bulk MgH_(2).Based on the hydrogen removal energies and diffusion barriers,we conclude that the formation of the Mg(0001)/MgH_(2)(110) interface facilitates the dehydrogenation process of magnesium hydride.
基金Project supported by National Basic Research Program of China(Grant No.2011CB606402)the National Natural Science Foundation of China(Grant No.51071091)
文摘Density functional theory calculations in conjunction with the climbing images nudged elastic band method are conducted to study the diffusion phenomena of the Ni-based single crystal superalloys.We focus our attention on the diffusion processes of the Ni and Al atoms in the γ and γ ’ phases along the direction perpendicular to the interface.The diffusion mechanisms and the expressions of the diffusion coefficients are presented.The vacancy formation energies,the migration energies,and the activation energies for the diffusing Ni and Al atoms are estimated,and these quantities display the expected and clear transition zones in the vicinity of the interface of about 3–7（002） layers.The local density-of-states profiles of atoms in each（002） layer in the γ and γ ’ phases and the partial density-of-states curves of Re and some of its nearest-neighbor atoms are also presented to explore the electronic effect of the diffusion behavior.
基金financially supported by the National Natural Science Foundation of China(No.22179014,21603019)program for the Hundred Talents Program of Chongqing University。
文摘The electronic structures and properties of electrocatalysts,which depend on the physicochemical structure and metallic element components,could significantly affect their electrocatalytic performance and their future applications in Zn-air battery(ZAB)and overall water splitting(OWS).Here,by combining vacancies and heterogeneous interfacial engineering,three-dimensional(3D)core-shell NiCoP/NiO heterostructures with dominated oxygen vacancies have been controllably in-situ grown on carbon cloth for using as highly efficient electrocatalysts toward hydrogen and oxygen electrochemical reactions.Theoretical calculation and electrochemical results manifest that the hybridization of NiCoP core with NiO shell produces a strong synergistic electronic coupling effect.The oxygen vacancy can enable the emergence of new electronic states within the band gap,crossing the Fermi levels of the two spin components and optimizing the local electronic structure.Besides,the hierarchical core-shell NiCoP/NiO nanoarrays also endow the catalysts with multiple exposed active sites,faster mass transfer behavior,optimized electronic strutures and improved electrochemical performance during ZAB and OWS applications.
