Journal
MOLECULAR SIMULATION
Volume 35, Issue 12-13, Pages 1140-1151Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927020903108083
Keywords
rhodamine; adsorption; TiO2; anatase; (101) surface; molecular dynamics; PZC
Funding
- Ministry of Science and Education of Spain [MAT 2007-65764/NAN2004-09317]
- CONS-OLIDER INGENIO [2010-CSD2008-00023]
- Junta de Andalucia [TEP2275, P07-FQM-03298]
- EU [033793]
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We have carried out a study of adsorption, on the (101) surface of anatase TiO2, of two industrially relevant rhodamine molecules [rhodamine 6G (R6G) and rhodamine 800 (R800)] employing molecular dynamics. These theoretical studies have shown that R6G must adsorb on surfaces under basic conditions. Moreover, the adsorption of this molecule shows a strong dependence upon the pH of the system, i.e. under basic conditions the adsorption energy is quite high, under neutral conditions the adsorption energy is lower and under acidic conditions an even lower adsorption energy indicates that there must be very little adsorption under such conditions. By contrast, for R800, there is little dependence of the adsorption energy upon the pH, suggesting that the amount of adsorption of these molecules is little affected by this parameter. These theoretical results are in qualitative agreement with the experimental results consisting of the incorporation of these dye molecules into porous thin films.
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