Recent advances in utilizing ^(17)O isotopic labeling methods for solid-state nuclear magnetic resonance(NMR)investigations of metal oxides for lithium-ion batteries have yielded extensive insights into their structur...Recent advances in utilizing ^(17)O isotopic labeling methods for solid-state nuclear magnetic resonance(NMR)investigations of metal oxides for lithium-ion batteries have yielded extensive insights into their structural and dynamic details.Herein,we commence with a brief introduction to recent research on lithium-ion battery oxide materials studied using ^(17)O solid-state NMR spectroscopy.Then we delve into a review of ^(17)O isotopic labeling methods for tagging oxygen sites in both the bulk and surfaces of metal oxides.At last,the unresolved problems and the future research directions for advancing the ^(17)O labeling technique are discussed.展开更多
The adsorption and dissociation of water on Cu2O（100） have been investigated by the density functional theory-generalized gradient approximation （DFT-GGA） method. The corresponding reaction energies, the structure...The adsorption and dissociation of water on Cu2O（100） have been investigated by the density functional theory-generalized gradient approximation （DFT-GGA） method. The corresponding reaction energies, the structures of the transition states and the activation energies were determined. Calculations with and without dipole correction were both studied to get an understanding of the effect of the dipole moment on the adsorption and reaction of water on dipole surface Cu2O（100）. When dipole correction was added, the adsorption energies of H2O on different sites generally decreased. The calculated activation barriers for HxO （x = 1, 2） dehydrogenation are 0.42 eV （1.01 eV without the dipole correction） and 1.86 eV, respectively, including the zero point energy correction. The first dehydrogenation outcome is energetically the most stable product.展开更多
Mciro-arc oxidation（MAO）was used to coat porous films on the surface of a Zr-based bulk metallic glass sample.The compressive test results indicated that,compared with the as-cast sample,the MAO treated one exhibite...Mciro-arc oxidation（MAO）was used to coat porous films on the surface of a Zr-based bulk metallic glass sample.The compressive test results indicated that,compared with the as-cast sample,the MAO treated one exhibited higher deformation capacity,associated with multiple shear bands with higher density on the side surface and well-developed vein patterns with smaller size on the fractured surface.The pore in the MAOed film and the matrix/coating interface initiated the shear bands and impeded the rapid propagation of shear bands,thus favoring the enhanced plasticity of the MAO treated sample.The obtained results demonstrated that MAO can be considered as an effective method to finely tune the mechanical performance of monolithic bulk metallic glasses.展开更多
基金supported by National Key R&D Program of China(2021YFA1502803)the National Natural Science Foundation of China(NSFC)(21972066,91745202)+3 种基金NSFC-Royal Society Joint Program(21661130149)L.P.thanks the Royal Society and Newton Fund for a Royal Society-Newton Advanced Fellowshipsupported by the Research Funds for the Frontiers Science Centre for Critical Earth Material Cycling,Nanjing Universitya Project Funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions.
文摘Recent advances in utilizing ^(17)O isotopic labeling methods for solid-state nuclear magnetic resonance(NMR)investigations of metal oxides for lithium-ion batteries have yielded extensive insights into their structural and dynamic details.Herein,we commence with a brief introduction to recent research on lithium-ion battery oxide materials studied using ^(17)O solid-state NMR spectroscopy.Then we delve into a review of ^(17)O isotopic labeling methods for tagging oxygen sites in both the bulk and surfaces of metal oxides.At last,the unresolved problems and the future research directions for advancing the ^(17)O labeling technique are discussed.
文摘The adsorption and dissociation of water on Cu2O（100） have been investigated by the density functional theory-generalized gradient approximation （DFT-GGA） method. The corresponding reaction energies, the structures of the transition states and the activation energies were determined. Calculations with and without dipole correction were both studied to get an understanding of the effect of the dipole moment on the adsorption and reaction of water on dipole surface Cu2O（100）. When dipole correction was added, the adsorption energies of H2O on different sites generally decreased. The calculated activation barriers for HxO （x = 1, 2） dehydrogenation are 0.42 eV （1.01 eV without the dipole correction） and 1.86 eV, respectively, including the zero point energy correction. The first dehydrogenation outcome is energetically the most stable product.
基金the financial support from the National Natural Science Foundation of China(Grant Nos.51371065,51671070,51671067,51671071)the Opening Funding of AWJ-16-Z02 in the State Key Laboratory of Advanced Welding and Joining,China
文摘Mciro-arc oxidation（MAO）was used to coat porous films on the surface of a Zr-based bulk metallic glass sample.The compressive test results indicated that,compared with the as-cast sample,the MAO treated one exhibited higher deformation capacity,associated with multiple shear bands with higher density on the side surface and well-developed vein patterns with smaller size on the fractured surface.The pore in the MAOed film and the matrix/coating interface initiated the shear bands and impeded the rapid propagation of shear bands,thus favoring the enhanced plasticity of the MAO treated sample.The obtained results demonstrated that MAO can be considered as an effective method to finely tune the mechanical performance of monolithic bulk metallic glasses.
