Sara E. Mason
Density Functional Theory (DFT), theoretical physical chemistry, electronic structure, computational chemistry, molecular dynamics, nanomaterials, geochemistry
The Mason Group specializes in the theory and modeling of surfaces and nanomaterials in the environment. We use quantum chemical methods (primarily density functional theory) to derive molecular-level understanding of systems such as complex metal oxides (used in Li battery materials), partially reduced metal oxides (used in applications such as chemical looping combustion), and contaminant-surface (or nanoparticle) interactions (such as Al-nanoclusters adsorbing anions and inner-sphere complexes of contaminants on mineral-water interfaces). We work closely with numerous experimental collaborators (here at UIowa or from coast-to-coast) to guide and constrain the modeling of surfaces and nanomaterials under heterogeneous, complex conditions. An over-arching goal of our research is to use the understanding obtained from our modeling studies to guide the rational design of more sustainable materials for energy and water remediation applications.
25. Ab Initio Atomistic Thermodynamics Study of the (001) Surface of LiCoO2 in a Water Environment and Implications for Reactivity under Ambient Conditions
X. Huang, J. W. Bennett, M. H. Hang, L. Laudadio, R. H. Hamers, and S. E. Mason. Journal of Physical Chemistry C, Accepted, 2017.
24. Influence of nickel manganese cobalt oxide nanoparticle composition on toxicity toward Shewanella oneidensis MR-1: redesigning for reduced biological impact
I. L.. Gunsolus, M. N. Hang, N. V. Hudson-Smith, J. T. Buchman, J. W. Bennett, D.Conroy, S. E. Mason, R. J. Hamers and C. L. Haynes. Environmental Science: Nano, Accepted, 2017.
23. Systematic density functional theory study of the structural and electronic properties of constrained and fully relaxed (0 0 1) surfaces of alumina and hematite
K. W. Corum, X. Huang, J. W. Bennett, and S. E. Mason. Molecular Simuation, Accepted, 2017.
22. Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Chemistry
Q. Cui, R. Hernandez, S. E. Mason, T. Frauenhein, J. A. Pedersen, and F. Geiger. J. Phys. Chem. B, 120, p7297-7306 2016.
21. Using Density Functional Theory to Study Shape-Reactivity Relationships in Keggin Al-Nanoclusters
K. W. Corum and S. E. Mason. Water Research, 102, p413-420 2016.
20. Determination of Shape-Reactivity Relationships in Al-Nanoclusters
S. E. Mason, K. W. Corum, and J. L. Bjorklund. J. Phys: Conf. Ser. (peer-reviewed conference proceeding), accepted 2016.
19. Surface-Specific DFT + U Approach Applied to alpha-Fe2O3(0001)
X. Huang, S. K. Ramadugu, and S. E. Mason. J. Phys. Chem. C, 120, p4919-4930 2016.
18. Characterization of Phosphate and Arsenate Adsorption onto Keggin-Tyle Al30 Cations by Experimental and Theoretical Methods
K. W. Corum, M. Fairley, D. Unruh, M. Payne, T. Z. Forbes, and S. E. Mason. Inorganic Chemistry, 54, p8367--74 2015.
17. DFT Study of Antimony(V) Oxyanion Adsorption on alpha-Al2O3(1-102)
DFT Study of Sb(V) Oxyanion Adsorption on α-Al2O3(1-102)
S. K. Ramadugu and S. E. Mason. J. Phys. Chem. C, 119, p18149, 2015.
16. Isolation and characterization of the [Ga2Al18O8(OH)36(H2O)12]8+ cluster: Cationic Variations on the Wells-Dawson topology
M. Fairley, K. W. Corum, A. Johns, D. K. Unruh, M. Basile, J. de Groot, S. E. Mason, and T. Z. Forbes.
Chemical Communications, 51, p12467-12469, 2015.
15. Fundamental Insights about Environmental Interface Reactivity from DFT Calculations of Geochemical Model Systems
S. E. Mason, K. W. Corum, and S. K. Ramadugu.
Surface Science 61 948-56 2014.
14. Establishing Trends in Inonic Adsorption on the Aqueous Aluminum Hydroxide Nanoparticle Al30
K. W. Corum and S. E. Mason.
Molecular Simulation 41 p146-155 2014. (Invited, special issue on Recent Advances in the Molecular Simulation of Chemical Reactions.)
13. DFT-GGA Errors in NO Chemisorption Energies on (111) Transition Metal Surfaces
X. Huang and S. E. Mason.
Surface Science 621 p23-30 2014.
12. Contaminant Adsorption on Nanoscale Particles: Structural and Theoretical Characterization of Cu2+ Bonding on the Surface of Keggin-Type Polyaluminum (Al30) Molecular Species
S. Abeysinghe, K. W. Corum, D. L. Neff, S. E. Mason, and T. Z. Forbes.
Langmuir 29 p14124-14134 2013.
11. Comparative DFT study of inner-sphere As(III) complexes on hydrated alpha-Fe2O3(0001) surface models
C. J. Goffinet and S. E. Mason.
Journal of Environmental Monitoring 14 p1860-1871 2012. (Invited, Special Issue featuring Emerging Investigators.) Department News on SEM as an Emerging Investigator.
10. DFT study of Sb(III) and Sb(V) adsorption and heterogeneous oxidation on hydrated oxide surfaces
S. E. Mason, T. P. Trainor, and C. J. Goffinet.
Computational and Theoretical Chemistry 987 p103-114 2012. (Invited, Special Issue on Modeling in Materials Chemistry.)