Phase transformation, ionic diffusion, and charge transfer mechanisms of KVOPO₄ in potassium ion batteries: first-principles calculations

Abstract

First-principles calculations based on density functional theory were performed to investigate the electrochemical properties of K1−xVOPO4 in potassium-ion batteries (KIBs).

Approaching high-performance potassium-ion batteries via advanced design strategies and engineering

“…( I ) Diffusion energy curve of K 1/16 VOPO 4 . The inset drawing shows the K ion diffusion pathways in K 1/16 VOPO 4 ( 87 ). Reproduced with permission from the Royal Society of Chemistry ( 87 ).…”

“…The inset drawing shows the K ion diffusion pathways in K 1/16 VOPO 4 ( 87 ). Reproduced with permission from the Royal Society of Chemistry ( 87 ). ( J ) Typical solvation structures of Li + , Na + , and K + in EC, indicating that the larger Na + and K + ions show more disordered and flexible solvation structures ( 8 ).…”

“…To gain insight into and a deep understanding of K-ion chemistry to address the critical issues mentioned above and reveal/explain the results from experiments, theoretical DFT calculations play an important role in PIB research ( 87 , 88 ). DFT calculations could be used to predict some potential electrode materials for PIBs.…”

“…By calculating the K ion diffusion barrier (Fig. 5I), 1D diffusion pathway provided low diffusion barriers for K ion, indicating that the KVOPO 4 is a promising high-rate cathode material for PIBs ( 87 ). In conjunction with in situ x-ray diffraction (XRD), DFT calculations were used to unravel the phase transitions of Bi anodes (Bi → KBi 2 → K 3 Bi 2 → K 3 Bi) during potassiation, and the volume expansion can be calculated on the basis of the crystalline parameters from in situ XRD data ( 63 ).…”

First‐principle calculation of distorted T‐carbon as a promising anode for Li‐ion batteries with enhanced capacity, reversibility, and ion migration properties

“…Great progress has been made for the exploration of new materials guided by first-principle calculation in the past few decades. [17][18][19][20][21][22][23] In 2011, Sheng et al 18 anticipated the possibility of the existence of T-carbon, a novel nanostructural carbon with high cavity and threedimensional (3D) interconnected tunnels based on density functional theory (DFT) calculations. In 2017, Zhang et al 24 successfully synthesized T-carbon in the laboratory by a method of picosecond laser irradiation.…”