TY - JOUR
T1 - Adsorption of volatile sulphur compounds onto modified activated carbons
T2 - Effect of oxygen functional groups
AU - Vega, Esther
AU - Lemus, Jesús
AU - Anfruns, Alba
AU - Gonzalez-Olmos, Rafael
AU - Palomar, José
AU - Martin, María J.
N1 - Funding Information:
R. Gonzalez Olmos thanks MICINN for the Juan de la Cierva fellowship ( JCI-2010-07104 ). We also greatly appreciate financial support from the Spanish “ Ministerio de Ciencia e Innovación (MICINN) ” and “ Comunidad de Madrid ” (projects PET2008_0261, CTQ2011-24114, CTQ2011-26758, CTQ2009-09983 and S2009/PPQ-1545) and “ Centro de Computación Científica de la Universidad Autónoma de Madrid ” for computational facilities.
PY - 2013/8/5
Y1 - 2013/8/5
N2 - The effect of physical and chemical properties of activated carbon (AC) on the adsorption of ethyl mercaptan, dimethyl sulphide and dimethyl disulphide was investigated by treating a commercial AC with nitric acid and ozone. The chemical properties of ACs were characterised by temperature programme desorption and X-ray photoelectron spectroscopy. AC treated with nitric acid presented a larger amount of oxygen functional groups than materials oxidised with ozone. This enrichment allowed a significant improvement on adsorption capacities for ethyl mercaptan and dimethyl sulphide but not for dimethyl disulphide. In order to gain a deeper knowledge on the effect of the surface chemistry of AC on the adsorption of volatile sulphur compounds, the quantum-chemical COSMO-RS method was used to simulate the interactions between AC surface groups and the studied volatile sulphur compounds. In agreement with experimental data, this model predicted a greater affinity of dimethyl disulphide towards AC, unaffected by the incorporation of oxygen functional groups in the surface. Moreover, the model pointed out to an increase of the adsorption capacity of AC by the incorporation of hydroxyl functional groups in the case of ethyl mercaptan and dimethyl sulphide due to the hydrogen bond interactions.
AB - The effect of physical and chemical properties of activated carbon (AC) on the adsorption of ethyl mercaptan, dimethyl sulphide and dimethyl disulphide was investigated by treating a commercial AC with nitric acid and ozone. The chemical properties of ACs were characterised by temperature programme desorption and X-ray photoelectron spectroscopy. AC treated with nitric acid presented a larger amount of oxygen functional groups than materials oxidised with ozone. This enrichment allowed a significant improvement on adsorption capacities for ethyl mercaptan and dimethyl sulphide but not for dimethyl disulphide. In order to gain a deeper knowledge on the effect of the surface chemistry of AC on the adsorption of volatile sulphur compounds, the quantum-chemical COSMO-RS method was used to simulate the interactions between AC surface groups and the studied volatile sulphur compounds. In agreement with experimental data, this model predicted a greater affinity of dimethyl disulphide towards AC, unaffected by the incorporation of oxygen functional groups in the surface. Moreover, the model pointed out to an increase of the adsorption capacity of AC by the incorporation of hydroxyl functional groups in the case of ethyl mercaptan and dimethyl sulphide due to the hydrogen bond interactions.
KW - Activated carbon surface
KW - Adsorption
KW - COSMO-RS
KW - Volatile sulphur compounds
UR - http://www.scopus.com/inward/record.url?scp=84878255652&partnerID=8YFLogxK
U2 - 10.1016/j.jhazmat.2013.04.043
DO - 10.1016/j.jhazmat.2013.04.043
M3 - Article
C2 - 23708449
AN - SCOPUS:84878255652
SN - 0304-3894
VL - 258-259
SP - 77
EP - 83
JO - Journal of Hazardous Materials
JF - Journal of Hazardous Materials
ER -