The capture of trace elements in coal gasification and combustion is an important environmental issue. The binding of trace element species of Hg, As, and Se were investigated with several metal dimers (Au, Pd, Pt, V, Fe, and Cu) using ab initio-based methods. The Fe dimer had the most favorable (greater than 50 kcal/mol) binding energies. A detailed orbital analysis was used to study the binding with Fe. In the reactions considered, Fe was the electron donor and has the prospect to be a multi-pollutant sorbent for coal-based energy generation applications.
Worcester Polytechnic Institute
Major Qualifying Project
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