Sustainable solutions to remove heavy metal contaminants from the water supply are of critical importance to human health and the environment. This project investigates the use of hydrothermal char, a carbonaceous product of hydrothermal carbonization, as a heavy metal cation adsorbent. In this work, simulations based on density functional theory (DFT) are used to evaluate the adsorption of copper and lead to a proposed hydrothermal char molecule. It is shown that adsorption sites containing acidic hydrogens are most favorable. It is also shown that surface charge density, Born energy, and electric potential energy are strongly correlated to the computationally determined potassium exchange energy. A methodology for the experimental validation of the proposed approach is also provided.

• 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

• Gatsonis, Achilles

Publisher

• Worcester Polytechnic Institute

Identifier

• E-project-042722-232022
• 64821

Keyword

• Density Functional Theory
• Water Contamination
• Hydrothermal Char
• Heavy Metal

Advisor

• Deskins, N Aaron
• Timko, Michael T.

Year

• 2022

Date created

• 2022-04-27

Resource type

• Major Qualifying Project

Major

• Chemical Engineering

Rights statement

• In Copyright