By first-principles molecular dynamics, we have investigated the interaction of quartz (0001) surface with liquid water for two different fresh silica cleavages. The first type of cleavage is terminated by Si(O)2 and Si for two surfaces, respectively, whereas the second type cleavage has the same termination on both surfaces that consists of SiO. The water molecules were found to be decomposed and spontaneously form silanol group on both silica surfaces. After 4.0 ps, the chemical reactions were almost saturated. It was found that the silanol groups dominated on both surfaces. For the first type of cleavage, the final structure contains geminal, triple, and single silanols together with peroxy SiOOSi and SiOOH defects. For the second type of cleavage, the final structure contains geminal silanol, single silanol, and siloxane bridge. A small amount of unsaturated sites were also found on both surfaces. Further, we have shown that the newly formed rings at quartz surface range from four- to seven-member ring for both surfaces. All the findings are in good consistent with the recent experimental observations and theoretical respects. © 2012 Wiley Periodicals, Inc.
If you can't find a tool you're looking for, please click the link at the top of the page to "Go to old article view". Alternatively, view our Knowledge Base articles for additional help. Your feedback is important to us, so please let us know if you have comments or ideas for improvement.