Dopant-based modulation of structural, electronic, and electrochemical properties of Li-excessive Li2NiO2 cathodes

Despite the importance of establishing a suitable doping strategy for high-potential Li2NiO2-based cathode materials, relevant studies are lacking to be explored. This study systematically explores the structural, electronic, and electrochemical properties for a series of transition metal-doped, Li-excessive, layered Li2NiO2 materials. The incorporation of Cr dopant with electronically suitable d orbitals is revealed to be the best choice to design high-voltage Li2NiO2 cathode materials with little sacrifice of energy density and structural stability. Further investigation highlights that the d-orbital based design of a proper dopant would be a key strategy to develop Li2NiO2-based cathode materials with high-performance battery applications.