Computational modeling of cetyl phosphate adsorption on magnesite (1 0 4) surface

Autor:	Bin Yang, Shaohang Cao, S. Kelebek, Wanzhong Yin, Haoran Sun, Donghui Wang, Yuan Tang
Rok vydání:	2021
Předmět:	Electron transfer chemistry.chemical_compound Adsorption Chemical engineering chemistry Control and Systems Engineering Mechanical Engineering Density functional theory General Chemistry Cetyl phosphate Geotechnical Engineering and Engineering Geology Magnesite Separation process
Zdroj:	Minerals Engineering. 171:107123
ISSN:	0892-6875
Popis:	Recovery of magnesite requires a selective separation process from its associated minerals. In previous studies, we reported some results on flotation of magnesite using cetyl phosphate as a novel anionic collector. As a continuation, density functional theory (DFT) calculations were performed to determine the adsorption and bonding mechanisms of cetyl phosphate on the magnesite surface. The results confirmed that the most favorable adsorption configuration of cetyl phosphate on magnesite (1 0 4) surface is the binuclear complex. Our findings provide evidence of electron transfer between the O and Mg atoms, which constitute a contribution to an improved understanding of the mechanism of cetyl phosphate adsorption on the magnesite surface.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::ce1e1bc9bc58c128f330e09c84eb4760 https://doi.org/10.1016/j.mineng.2021.107123 Zobrazit plný text záznamu Full Text from ScienceDirect