Electrochemical and DFT investigations of light rare earth chromite nanofibers

The electrospun light rare earth orthochromites RCrO 3 (R = La, Pr, Nd, Sm, Eu) nanofibers have perovskite-type orthorhombic structures. Raman spectra proved the typical vibration modes of the rotation, bending, and stretching of the CrO 6 octahedra in RCrO 3 nanofibers. The rare earth element with large ion radius, low electronegativity, and remarkable affinity for oxygen, and the rich redox reaction of Cr endow RCrO 3 a potential energy storage material for supercapacitors. It is highly significant to investigate the electrochemical properties of RCrO 3 . The electrochemical properties of the RCrO 3 nanofibers as supercapacitor electrodes were elucidated. At 0.5 A/g, the LaCrO 3 , PrCrO 3 , NdCrO 3 , SmCrO 3 , and EuCrO 3 nanofibers exhibited the specific capacitance values of 267.8, 132.8, 157.6, 170.5, and 170.4 F/g, respectively. First-principles density functional theory method was used to clarify the electronic structure and total density of states of the RCrO 3 nanofibers. This study provides a rational design and fabrication method to pseudocapacitor electrodes.