First Principle Study on Atomic Scale Structures of Cathode in Aluminium-ion Battery Using Various van der Waals Corrections

Abstract

There is still controversy on the atomistic configuration of aluminium-ion batteries (AIB) cathode when using first principle calculation based on density functional theory (DFT). We examined the relevant cathodic structures of Al/graphite battery by employing several van der Waals (vdW) corrections. Among them, DFT-TS method was determined to be a better dispersion correction in correctly rendering structural features already found through experiment investigations. The systematic comparison paved the way to the choice of vdW parameters in first principle calculation of graphitic electrode.

High Performance and Long‐cycle Life Rechargeable Aluminum Ion Battery: Recent Progress, Perspectives and Challenges

“…In contrast, two electrons in Mg‐ion, Ca‐ion, Zn‐ion and three electrons in Al‐ion are involved in redox processes for each cation, leading to higher specific capacity and energy density [41–43] . In addition to being the only trivalent working ion in secondary batteries, Al is the third most abundant element and the foremost abundant metal, and possesses ultrahigh theoretical specific capacity (volumetric: 8040 mAh cm −3 , gravimetric: 2980 mAh g −1 ), [12,44–46] low electrochemical equivalent (0.336 gA h −1 ), and a strong negative redox potential of 1.676 V against the standard hydrogen electrode (SHE), making it a promising material for rechargeable batteries for post‐LIBs energy storage technology [47,48] . Furthermore, unlike Li metal, Al metal is intrinsically safe due to its air stability by a naturally formed thin oxide layer that is stable over a pH range of about 4.0–8.6, easing storage and transportation.…”

Peculiar diffusion behavior of AlCl4 intercalated in graphite from nanosecond-long molecular dynamics simulations*

“…The excellent performance of the AIB cell of Lin et al [6,7] has attached considerable theoretical interest. Several first-principles studies have been performed to elucidate the intercalation behavior of the AlCl 4 molecule inside the graphite host, [8][9][10][11][12][13][14][15][16][17][18] which is considered to be responsible for the high rate capability and discharge voltages of this AIB cell. In a previous work, [13] we performed density-functional theory (DFT) calculations of the AlCl 4 graphite intercalation compounds (GICs) to determine the structural and energetic properties of the AlCl 4 GICs, as well as the voltage of the Algraphite cell.…”