Sara E. Mason

Sara Mason
Assistant Professor
W339 CB
  • A.A.S., Monroe Community College (1999)
  • B.S., St. John Fisher College (2001)
  • Ph.D., University of Pennsylvania (2007)
  • NIST-NRC Postdoctoral Fellow, (2007-2010)

Density Functional Theory (DFT), molecular dynamics, theoretical physical chemistry, and methodological developments applied to the study of condensed matter, surfaces, and hydrated interfaces. Projects focus on the delineation of structure-reactivity relationships of clean, hydrated, and defective oxide or metal surfaces modeled under a range of environmental and operational conditions.

Research Interests: 

By employing a unique modeling approach based on well-defined comparative studies of complex and heterogeneous systems, the Mason Group is working to develop the fundamental understanding of metal (hydr)oxide reactivity.  Currently we are focusing on two categories of model systems:  Giant aluminum polycations (GAPs) and Periodic Slab Models (PSMs).    Reactivity questions that are suited to each model category span aqueous geochemistry, catalysis, and materials science.   We carry out computational experiments to interpret experimental results and to derive theoretical reactivity descriptors.  Other activities in the group include collaboration with expert experimentalists, the design of new conceptual models to capture and predict reactivity, and the design of semi-empirical methods that will expand the range of system size and complexity that we can model.  

Recent Publications: 

1. S. Abeysinghe, K. W. Corum, D. L. Neff, S. E. Mason, and T. Z. Forbes. “Contaminant
adsorption on nanoscale particles: Structural and theoretical characterization of Cu2+ bonding
on the surface of Keggin-type polyaluminum (Al30) molecular species,” Under Review, 2013.

2. Xu Huang and S. E. Mason. “DFT-GGA error in NO chemisorption energies on (111) transi-
tion metal surfaces.” Accepted, Surf. Sci., 2013.

3. C. J. Goffinet and S. E. Mason, “Comparative DFT study of inner-sphere As(III) complexes
on hydrated -Fe2O3(0001) surface models,” J. Environ. Monit. 14 p1861–71 (2012). Invited.

4. S. E. Mason, T. P. Trainor, and C. J. Goffinet, “DFT study of Sb(III) and Sb(V) adsorption and
heterogeneous oxidation on hydrated oxide surfaces,” Computational and Theoretical Chemistry 987 p103–14 (2012). Invited.

5. S. E. Mason, T. P. Trainor, and A. M. Chaka, “Hybridization-reactivity relationship in Pb(II) adsorp-
tion on –Al2O3-water interfaces: A DFT Study,” J. Phys. Chem. C 115 p4008–21 (2011). 1

6. S. E. Mason, T. P. Trainor, and A. M. Chaka, “Density functional theory of clean, hydrated, and
defective alumina (1102) surfaces,” Phys. Rev. B 81, 125423-1–16 (2010).

7. S. E. Mason, C. R. Iceman, K. Tanwar, T. P. Trainor, and A. M. Chaka, “Pb(II) adsorption on
isostructural hydrated alumina and hematite (0001) surfaces: A DFT study,” J. Phys. Chem. C 113,
2159–70 (2009). Invited.

8. S. E. Mason, E. A. Sokol, V. R. Cooper, and A. M. Rappe, “Spontaneous formation of dipolar metal nanoclusters,” J. Phys. Chem. A 113, 4134-4137 (2009). Invited.

9. S. E. Mason, I. Grinberg, and A. M. Rappe, “Orbital-specific analysis of CO chemisorption on
transition-metal surfaces,” J. Phys. Chem. C 112, 1963-1966 (2008).

10. I. Grinberg, M. R. Suchomol, W. Dmowski, S. E. Mason, H. Wu, P. K. Davies, and A. M. Rappe,
“Structure and dielectric response in the high Tc ferroelectric Bi(Zn,Ti)O3-PbTiO3 solid solutions,”
Phys. Rev. Lett. 98, 107601–4 (2007).

11. S. E. Mason, I. Grinberg, and A. M. Rappe, “Adsorbate-adsorbate interactions and chemisorption at different coverage studied by accurate ab initio calculations: CO on transition metal surfaces,” J. Phys. Chem. B 110, 3816–22 (2006). Invited.

12. S. E. Mason, I. Grinberg, and A. M. Rappe, “First-principles extrapolation method for accurate CO adsorption energies on metal surfaces,” Phys. Rev. B 69, 161401–4 (2004).