442573 Computational Study of the Interactions Between Flue Gas Constituents and Fly Ash Components

Monday, November 9, 2015
Exhibit Hall 1 (Salt Palace Convention Center)
Angel Maymi1, Benjamin Galloway2 and Bihter Padak2, (1)Chemical Engineering, University of Puerto Rico Mayaguez Campus, Mayaguez, PR, (2)Chemical Engineering, University of South Carolina, Columbia, SC

Global industrialization and population growth are increasing energy demand. Coal-fired power plants are responsible for generating 40% of the world’s electricity. One promising technology to lower carbon dioxide (CO2) emissions and other hazardous pollutants is oxy-combustion. By performing the combustion reaction with concentrated oxygen, as opposed to conventional combustion in which ambient air is used, emissions can be drastically lowered and CO2can easily be captured. Flue gas stream produced by oxy-combustion possesses higher sulfur oxides in comparison to conventional air combustion. One way to mitigate higher sulfur trioxide (SO3) concentration is through the adsorption onto fly ash. On this project, the interactions of oxy-combustion flue gas components with CaO and MgO found in fly ash are studied. Density functional theory (DFT) calculations are performed utilizing Vienna Ab-initio Simulation Package (VASP) to analyze geometry, binding energy and density of states on individual adsorption as well as coadsorption of SO2, SO3, CO2 and H2O. This will allow better understanding of sulfur reactions under flue gas conditions.

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