Battery research has become possibly the hottest topic in current materials science, which is understandable in view of dramatic societal challenges coming from decarbonization and climate control requirements. Current Li batteries are not going to suffice for complete electrification of transport, so radically new solutions are required.

Two papers have appeared recently where Materials Studio CASTEP was used to look into alternative solutions, both related to the use of sulfides. Lei Zhang et al. looked into molecular engineering of lithium sulfides cathodes. Lithium sulfide batteries suffer from sever capacity fading caused by polysulfide dissolution. Molecular engineering was used to find suitable anchoring materials to be incorporated into the sulfur cathode to suppress the dissolution and diffusion of the polysulfides species through redox reactions during cycling. 

In another paper Zhenjiang Li et al. looked at the electrochemical performance of Ni3S2/Ni cathode in an Al battery. Recently emerged aluminum battery with ionic liquid as electrolyte has attracted considerably experimental and theoretical attention due to its low cost, low flammability, and high electrochemical energy density. The search for optimal cathodes for Al batteries is still in its early days, with plenty of open questions. In this paper a combination of experimental and theoretical methods was used to suggest Al insertion mechanism in the Ni3S2/Ni cathode material. This study could open the way for effective chemical synthesis of high-performance cells or at least map the investigative workflow for other revolutionary combinations of ions and cathode materials.

Victor Milman, BIOVIA Science Council