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.

• This report represents the work of one or more WPI undergraduate students submitted to the faculty as evidence of completion of a degree requirement. WPI routinely publishes these reports on its website without editorial or peer review.

Creator

• Casey, Catherine Nicole
• Stewart, Elizabeth Jeanne
• Hudon, Katie Anne

Publisher

• Worcester Polytechnic Institute

Identifier

• E-project-041708-121354

Award

• Provost's MQP Award

Advisor

• DiBiasio, David
• Wilcox, Jennifer L.

Year

• 2008

Date created

• 2008-04-17

Resource type

• Major Qualifying Project

Major

• Chemical Engineering

Rights statement

• In Copyright

License

• All rights reserved

Last modified

• 2023-01-20