Ordered Mesoporous Carbons (OMCs) with well-controlled pore structure and narrow pore size distribution demonstrated great potential as highly functional adsorbents. The pore size and surface chemistry of OMCs were considered two of the most important factors that affect the adsorption capacity of organic compounds. The objective of this study is to optimize the structure of OMCs for resorcinol adsorption by changing the pore size and oxygen content using computational approach. New rhombic OMC models with varied pore size and oxygen content were constructed using Materials Visualizer module. The specific surface area, total pore volume, small angle X-ray diffraction patterns, and resorcinol adsorption capacity results were calculated by Forcite and sorption module in Materials Studio package. The simulation results were validated by the experimental data. Experimentally, the OMCs were synthesized using sucrose as carbon precursor by hard-template method. The tunable pore size (4nm to 15nm) and oxygen content of the OMCs are obtained by adjusting the amount of boric acid as a pore-expanding reagent. The experimental results, such as BET surface area, X-ray power diffraction patterns, and adsorption capacity of resorcinol, were compared with the simulation results. The optimal pore size of OMC for resorcinol removal was found to be 6 nm. The simulation results confirmed that oxygen containing functional group was an important factor for adsorption on OMCs. The improvement of adsorption capacity was not so significant comparing with the influence of specific surface area, since the adsorption process was a more of a physical process rather than a process with chemical interaction.
|Advisor:||Gang, Daniel D.|
|Commitee:||Khattab, Ahmed, Khattak, Mohammad J.|
|School:||University of Louisiana at Lafayette|
|School Location:||United States -- Louisiana|
|Source:||MAI 56/01M(E), Masters Abstracts International|
|Subjects:||Civil engineering, Environmental engineering|
|Keywords:||Carbon precursors, Computational simulation, Ordered mesoporous carbons, Oxygen content, Pores, Resorcinol removal|
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