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.