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Sean Tacey

Postdoctoral Researcher-Chemical Engineering

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Research Interests

Performing atomic-level modeling of thermo- and electrocatalytic processes for renewable energy production.

Developing detailed mechanisms for reactions occurring on catalyst surfaces.

Using descriptor-based approaches to target improved catalytic materials from first principles.

Studying the adsorption and reaction of surface intermediates under realistic surface coverages at reaction conditions.


Ph.D., Chemical Engineering, University of Wisonsin – Madison, 2019

B.S., Chemical Engineering, Florida State University, 2014

Professional Experience

Postdoctoral Researcher, NREL, 2020–present

Featured Work

The Role of Iron-Oxide Aerosols and Sunlight in the Atmospheric Reduction of Hg(II) Species: A DFT+U Study," Applied Catalysis B: Environmental (2018)

"Quantum Chemical Calculations to Determine Partitioning Coefficients for HgCl2 on Iron-Oxide Aerosols," Science of the Total Environment (2018)

"Heterogeneous Reduction Pathways for Hg(II) Species on Dry Aerosols: A First-Principles Computational Study," The Journal of Physical Chemistry A (2016)