Computational modeling of the effect of varying aqueous solutions on Ni(OH)2 precipitates

Abstract

Various applications exist for nickel hydroxide, and its role as a precursor for lithium nickelate used as the positive electrode in lithium-ion batteries is particularly important. We calculated the surface energy for each surface of nickel hydroxide by considering the relation between the potential and pH in first-principles calculations. These surface energy calculations clarify the stable morphology of nickel hydroxide at each potential-pH and allow us to discuss the morphological changes caused by the pH of the aqueous solution. Based on these results, we develop a method for fabricating nickel hydroxide with a desired morphology through a precipitation reaction.