Chemical bonding of HF, HCl, and H O onto YF surfaces: Quantification by first principles.

The surfaces of waimirite β- have been studied for their fluorine and chlorine versus water affinity. Bonding patterns of HF, HCl, and chemically adsorbed onto surfaces of (010), (100), (011), and (101) have been quantified by density functional theory applying energy decomposition analysis. We found that the adsorption of is dominated by about 65% of electrostatics, which causes a low surface sensitivity and weak interactions.