We have calculated the electronic Structures of O-doped and N-doped r-TiAl using the firstprinciples discrete variational method (DVM) with the aim to understand the solution hardening effects of oxygen and nitrogen i...We have calculated the electronic Structures of O-doped and N-doped r-TiAl using the firstprinciples discrete variational method (DVM) with the aim to understand the solution hardening effects of oxygen and nitrogen in r-TiAl. Our combination analysis on the electronic density, density of states (DOS) and the local environment total bond orders (LTBO) will show that, X atom (X is O or N) can strongly bind with its six surrounding atoms via electronic hybridizations of Ti-3d/X-2p and Al-3p/X-2p. As a sequence, there forms a "hard" cohesive region around the impurity atom. A pinning model based on the calculations is proposed to explain the hardening effects. The consistent results are obtained between the present calculation and formal test experiments.展开更多
The aim of this study is to present a new understanding for the selective lithium recovery from spent lithium-ion batteries(LIBs)via sulfation roasting.The composition of roasting products and reaction behavior of imp...The aim of this study is to present a new understanding for the selective lithium recovery from spent lithium-ion batteries(LIBs)via sulfation roasting.The composition of roasting products and reaction behavior of impurity elements were analyzed through thermodynamic calculations.Then,the effects of sulfuric acid dosage,roasting temperature,roasting time,and impurity elements were assessed on the leaching efficiency of valuable metals.Characterization methods such as X-ray diffraction(XRD),scanning electron microscopy-energy dispersive spectroscopy(SEM-EDS),and X-ray photoelectron spectroscopy(XPS)were employed to analyze the phase transformation mechanism during roasting process.The results indicate that after sulfation roasting(n(H_(2)SO_(4)):n(Li)=0.5,550℃,2 h),94%lithium can be selectively recovered by water leaching and more than 95%Ni,Co,and Mn can be leached through acid leaching without the addition of reduction agent.During the sulfation roasting process,the lithium in LiNi_(x)Mn_(y)Co_zO_(2)is mainly converted to Li_(2)SO_(4),while the Ni,Co and Mn are first transformed to sulfate and then converted into oxide form.In addition,impurity elements such as Al and F will combine with lithium to form LiF and LiAlO_(2),which will reduce the leaching rate of lithium.These results provide a new understanding on the mechanisms of phase conversion during sulfation roasting and reveal the influence of impurity elements for the lithium recovery from spent LIBs.展开更多
基金National Pandeng Research Project of China under the giant nUmberof 95-Yu-41 and the National Natural Science FOundationof
文摘We have calculated the electronic Structures of O-doped and N-doped r-TiAl using the firstprinciples discrete variational method (DVM) with the aim to understand the solution hardening effects of oxygen and nitrogen in r-TiAl. Our combination analysis on the electronic density, density of states (DOS) and the local environment total bond orders (LTBO) will show that, X atom (X is O or N) can strongly bind with its six surrounding atoms via electronic hybridizations of Ti-3d/X-2p and Al-3p/X-2p. As a sequence, there forms a "hard" cohesive region around the impurity atom. A pinning model based on the calculations is proposed to explain the hardening effects. The consistent results are obtained between the present calculation and formal test experiments.
基金financially supported by the Key R&D Program of Zhejiang(No.2022C03074)the National Natural Science Foundation of China(Nos.51834008 and 51874040)。
文摘The aim of this study is to present a new understanding for the selective lithium recovery from spent lithium-ion batteries(LIBs)via sulfation roasting.The composition of roasting products and reaction behavior of impurity elements were analyzed through thermodynamic calculations.Then,the effects of sulfuric acid dosage,roasting temperature,roasting time,and impurity elements were assessed on the leaching efficiency of valuable metals.Characterization methods such as X-ray diffraction(XRD),scanning electron microscopy-energy dispersive spectroscopy(SEM-EDS),and X-ray photoelectron spectroscopy(XPS)were employed to analyze the phase transformation mechanism during roasting process.The results indicate that after sulfation roasting(n(H_(2)SO_(4)):n(Li)=0.5,550℃,2 h),94%lithium can be selectively recovered by water leaching and more than 95%Ni,Co,and Mn can be leached through acid leaching without the addition of reduction agent.During the sulfation roasting process,the lithium in LiNi_(x)Mn_(y)Co_zO_(2)is mainly converted to Li_(2)SO_(4),while the Ni,Co and Mn are first transformed to sulfate and then converted into oxide form.In addition,impurity elements such as Al and F will combine with lithium to form LiF and LiAlO_(2),which will reduce the leaching rate of lithium.These results provide a new understanding on the mechanisms of phase conversion during sulfation roasting and reveal the influence of impurity elements for the lithium recovery from spent LIBs.
