Interactions between carbon species and β-spodumene by first principles calculation

Abstract

First principles calculations were carried out to study the interactions between carbon species and a β-spodumene matrix. Stabilities of low-index surfaces of β-spodumene with different terminations were firstly evaluated by surface energy calculations and results indicate that the Si–O–Li terminated (100) surface is the most stable surface with the lowest surface energy among the considered surfaces. The adsorption of carbon on the surface of β-spodumene and the formability of carbon-β-spodumene species are studied to clarify the interaction properties between them. The carbon species will be easily doped into or adsorbed on the surface of β-spodumene. The electronic structures reveal weak bonding interactions between the carbon layer and β-spodumene matrix, while these interactions can be strengthened by the adsorption of Li atoms on the carbon layer resulting in strong bonding interactions between them and therefore increasing the charge transfer between the carbon layer and β-spodumene matrix. Therefore the appearance of Li in the carbon species will improve the binding properties between the carbon species and β-spodumene matrix.