Photodegradation of chlorophenolic compounds using zinc oxide as photocatalyst: experimental and theoretical studies

Abstract

Zinc oxide nanoparticles were synthesized via the sol-gel method. The structures of the obtained nanoparticles were investigated by X-ray diffraction. The photocatalytic degradation of chlorophenolic compounds, namely 2-chlorophenol (CP), 2,4-dichlorophenol (DCP) and 2,4,6-trichlorophenol (TCP), was carried out using ZnO nanoparticles under solar intensity of 20-26 W m -2 . The photocatalytic degradation efficiency of TCP \ DCP \ CP was found. The adsorption energies of the chlorophenolic compounds with ZnO catalyst were calculated from quantum chemical molecular dynamic model and found to increase in the order of TCP \ DCP \ CP.

Adsorption of chlorophenolic compounds on activated clinoptilolite

“…Δ G ° (Gibbs free energy) can be calculated with the following equations (Musa et al., 2012) where Δ G 0 is the free energy of adsorption (kJ mol −1 ), R is the ideal gas constant (8.314 J mol −1 K −1 ), and T is the temperature in kelvin (K) where K d is the coefficient of adsorption. The K d values are used in the following equation to determine the Δ G ° of the adsorption process at different temperatures.…”

Formation of chlorinated breakdown products during degradation of sunscreen agent, 2-ethylhexyl-4-methoxycinnamate in the presence of sodium hypochlorite

“…According to the Fukui function concept which is based on the frontier molecular orbital (FMO) theory and density functional theory (DFT), susceptibility of particular atoms to the nucleophilic, electrophilic, and radical attack can be directly evaluated from the atomic charge population analysis (Yang and Mortier 1986 ). Noteworthy, Fukui function has been applied in many important areas such as environmental fate assessment (Ӧzen et al 2003 ; De Witte et al 2009 ; Butler et al 2010 ; Barr et al 2012 ; Rokhina et al 2012 ; Altarawneh et al 2015 ), pollutant sorption and catalytic degradation (Chatterjee et al 2000 ; Chatterjee et al 2002 ; Chatterjee et al 2003 ; Bekbolet et al 2009 ; Musa et al 2012 ; Pan et al 2014 ; Palma-Goyes et al 2015 ), and toxicity prediction of chlorinated benzenes (Padmanabhan et al 2005 , 2006 ), biphenyls (Parthasarathi et al 2003 ; Parthasarathi et al 2004 ; Padmanabhan et al 2005 ), dibenzofuranes (Sarkar et al 2006 ), and phenols (Padmanabhan et al 2006 ).…”

Mass production and photoelectric performances of P and Al Co-doped ZnO nanocrystals under different cooling post-processes

“…The surface oxygen defects are the photogenerated charge traps which promote the photocatalysis, whereas the bulk oxygen defects [15,18] are just the charge carrier traps which worsen the photodegradation. Therefore, it is important to produce the surface defects of the ZnO-based nano materials [22,23].…”