The First-Principles Study of Quartz (100) Surface Adsorbed by Hydroxyl Calcium

"The first-principles method was employed to study the adsorption of hydroxyl calcium (CaOH+) and hydroxyl (OH-) on hematite and quartz surfaces. The calculation results suggested that OH- preferred to interact with the active Fe sites on the hematite surface, whereas OH- adsorbed on the quartz surface by weak hydrogen bond. Though CaOH+ could easily adsorb on the hematite and quartz surfaces by the formation of Ca-O bond, the covalence formed on the quartz surface was apparently stronger than that on the hematite surface, meaning a stronger and more stable adsorption. CaOH+ adsorbed on quartz surface was mainly through the interaction of O-2p and Ca-3d states, and this interaction on hematite surface was weaker.INTRODUCTIONIron Increase and Silicon Reduction Technology (Yu & Duan, 2002) of hematite is mainly through the reverse flotation (silica is floated away from the iron concentrate). There are two ways to achieve this (Houot, 1983). One is to collect quartz by cationic collector directly; the other is to activate quartz by lime and then collect it by anionic collector. There are two main different views with respect to the mechanism of quartz activation: mono-hydroxyl compound theory (Fuerstenau, Rice & Somasundaran, 1965; Fuerstenau & Palmer, 1976) and surface hydroxyl precipitation theory (Hu & Wang, 1988; Wang & Hu, 1990). The former indicated the formation of the mono-hydroxyl complex is one of the two criteria of quartz flotation. The later theory, on the other hand, suggested that surface precipitation is the adsorption of active species of metallic ion on quartz surface. However, most of those researches are based on the solution chemistry of flotation and little is done at the microscopic level.In this paper, by the help of first-principles calculations, the adsorption models, bonding conditions, Mulliken charge populations and adsorption energies of hydroxyl and calcium hydroxyl ions (OH- and CaOH+) on hematite (001) and quartz (100) surfaces were investigated to find out the lime activation of quartz at atomic level, which is significant for the researches of quartz activation theoretically and practically."