Computational Screening of Layered Materials for Multivalent Ion Batteries

Abstract

Batteries based on multivalent ion (such as Al 3+ , Ca 2+ , and Mg 2+ ) intercalation materials have attracted extensive research interest due to their impressive capacity improvement and cost reduction compared with Li-ion batteries. However, the materials for state-of-the-art multivalent ion batteries still suffer from drawbacks such as sluggish ion mobility, poor rate performance, and low cyclic stability, bringing challenges for the design and investigation of new materials. Layered cathode materials are widely applied in current commercial batteries due to their outstanding ionic conductivity and structural stability, which may also hold the key for the cathodes of multivalent batteries. Therefore, combining database screening and density functional theory computations, we evaluated the layered compounds in Materials Project database by theoretical capacity, thermodynamic stability, experimental availability, voltage, volume variation, electronic conductivity, and ionic migration barrier and achieved over 20 kinds of layered cathode materials for multivalent batteries. Through Mg ion substitution for Ca sites, we further achieved several kinds of cathode materials for Mg-ion batteries with ideal stability, voltage, and ion diffusion barriers. We hope the methodology and screened materials could promote the development of multivalent ion batteries.

Hexagonal Molybdenum Trioxide (h‐MoO3) as an Electrode Material for Rechargeable Aqueous Aluminum‐Ion Batteries

“…Therefore, aluminum has been proposed as a suitable alternative due to its high earth abundancy which makes it cheaper than other metal‐based batteries. Due to aluminum being a trivalent ion its volumetric capacity is exceptionally high with a value of 8046 mAh/ml which makes it highly attractive for battery applications …”

“…Due to aluminum being a trivalent ion its volumetric capacity is exceptionally high with a value of 8046 mAh/ml which makes it highly attractive for battery applications. [9] Compared to other multivalent ion systems such as aqueous magnesium ion batteries [10] very few reports have been published on aqueous aluminum ion batteries (AAIB) irrespective of its high volumetric capacity. However a recent study has indicated that this is a promising battery technology.…”

Computational screening of anode materials for potassium‐ion batteries

“…Recently, material explorations using computational screening have assisted in the identification of promising candidates using high-throughput material databases based on first principles calculations. [24][25][26][27] Promising materials were identified for coatings at the interface of solid electrolytes, 28,29 cathode materials, [30][31][32][33][34] anode materials, 35,36 solid-state electrolyte, 37 Mg battery electrolytes, 38 photo-catalysts, 39 and fuel cell electrodes. 40 Our earlier works also presented novel and promising anode materials for SIBs using high-throughput screening.…”

Data-Driven Discovery of 2D Materials for Solar Water Splitting

“…While these repositories primarily contain data on bulk materials, two different datasets containing DFT-computed properties for 2D materials were also published recently (Haastrup et al, 2018;Zhou et al, 2019). Knowledge stored in these repositories has then been mined to screen materials for diverse applications (Zhang et al, 2018;Singh et al, 2019;Zhang et al, 2019). In addition, machine learning models have also been trained using data from these repositories to predict properties of novel materials (Ahmad et al, 2018;Xie and Grossman, 2018;Ye et al, 2018;Joshi et al, 2019;Liu et al, 2020).…”