A TixCe1-xO2 supported by alumina material was reported recently as a promising adsorbent for Adsorptive desulfurization (ADS) of liquid hydrocarbon fuels. This adsorbent offers good adsorption selectivity for sulfur compounds and good regenerability by using air. The ratios of Ti:Ce were optimized to 9:1 for the maximum adsorption capacity. Previous density functional theory (DFT) work studied adsorption of thiophene over TiO2 anatase (001) surfaces and found that thiophene could be adsorbed strongly by binding with oxidized (001) surfaces. However, the role of 10% CeO2 addition to the adsorbent, which increases the adsorption capacity of TiO2 anatase, remains to be clarified. In this work, first principle calculations were carried out to study the structural dependence of thiophenic compound adsorption over pure TiO2, pure CeO2, and Ce-doped TiO2. The results were correlated with the experimental observations to gain a deeper insight into the adsorptive mechanism of thiophenic compounds on the Ti0.9Ce0.1O2-based adsorbents.
All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)