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A robust Janus bilayer with tailored ionic conductivity and interface stability for stable Li metal anodes

Journal of Energy Chemistry 2022年第11期31卷 368-375,I0010页

作者： Guodong Zhang Pengwei Li Kai Chen Hongfei Zheng Wei He Liangping Xiao Xingyun Li Qingchi Xu Jian Weng Jun Xu Department of Biomaterials College of MaterialsXiamen UniversityXiamen 361005FujianChina bdepartment of physics Research Institute for Biomimetics and Soft MatterFujian Provincial Key Laboratory for Soft Functional MaterialsXiamen UniversityXiamen 361005FujianChina Shenzhen Research Institute of Xiamen University Shenzhen 518057GuangdongChina

The formation and growth of Li-dendrites caused by inhomogeneous Li deposition severely hinder the commercial applications of Li metal batteries due to the consequence of ***,we propose a Janus bilayer composed of black phosphorus(BP)and graphene oxide(GO)as an artificial interface with chemical/mechanical stability and well-regulated Li-ion flux distribution for Li metal anode *** to the synergy between the fast Li-ion transport of BP in the inner layer and the high mechanical and chemical stability of GO in the outer layer,the GO/BP with good electrolyte wettability acts as a Li-ion regulator that can induce homogeneous growth of Li to suppress the Li dendrites ***,long-term stability(500 h at 1 mA cm^(-2))with a low overpotential of 30 mV is achieved in the symmetric cell with GO/BP-Li ***,the Li–S cell with GO/BP-Li exhibits enhanced cycling performance with a high capacity retention rate of 76.2%over 500 cycles at 1 C.

关键词： Graphene oxide(GO) Black phosphorus(BP) Artificial interface Janus bilayer Li metal batteries

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The first-principles study on the doping effect of Re in Ni3Al

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Progress in Natural Science:Materials International 2008年第7期18卷 861-866页

作者： Song Yu a,*, Chongyu Wanga,b, Tao Yua aCentral Iron and Steel Research Institute, Beijing 100081, China bdepartment of physics, Tsinghua University, Beijing 100084, China Central Iron and Steel Research Institute Beijing 100081 China Department of physics Tsinghua University Beijing 100084 China

Using first-principles density function for molecules method (DMol) and discrete variational method (DVM) based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong Al site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density diffierence and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.

关键词： The first-principles Re Ni3Al

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