title: Modeling the adsorption of aromatic compounds on the TiO2/SiO2 catalyst.
abstract: The Grand Canonical Monte Carlo method was used to analyse the phenomenon of adsorption of aromatic compounds (i.e. phenol, toluene, benzoic acid and salicylic acid) on the surface of the titania-silica (TiO2/SiO2) catalyst. We found that different types of interactions play important roles in the adsorption of molecules having polar and non-polar groups. Moreover, we found that the interactions between sorbate molecules are strong, and are the cause of multilayer adsorption occurring in the investigated temperature and pressure range.
authors.affiliation: Faculty of Chemistry, Wrocław University of Technology, ul. Gdańska 7/9, 50-344, Wrocław, Poland. sbart@pwr.wroc.pl
authors.forename: Bartłomiej
authors.initials: B
authors.lastname: Szyja
authors.forename: Krzysztof
authors.initials: K
authors.lastname: Brodzik
mesh_terms: D000327:Adsorption; D019817:Benzoic Acid / Q000737:chemistry; D002384:Catalysis; D003198:Computer Simulation; D009010:Monte Carlo Method; D009930:Organic Chemicals / Q000737:chemistry*; D019800:Phenol / Q000737:chemistry; D011312:Pressure; D020156:Salicylic Acid / Q000737:chemistry; D012822:Silicon Dioxide / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties; D013696:Temperature; D014025:Titanium / Q000737:chemistry*; D014050:Toluene / Q000737:chemistry
chemical_list: D009930:Organic Chemicals; C009495:titanium dioxide; D019800:Phenol; D014050:Toluene; D012822:Silicon Dioxide; D019817:Benzoic Acid; D014025:Titanium; D020156:Salicylic Acid