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)

Physical Chemistry

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.

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, Accepted 2014. Establishing Trends in Inonic Adsorption on the Aqueous Aluminum Hydroxide Nanoparticle Al30 K. W. Corum and S. E. Mason Molecular Simulation, Accepted 2014. (Invited, special issue on Recent Advances in the Molecular Simulation of Chemical Reactions.) DFT-GGA Errors in NO Chemisorption Energies on (111) Transition Metal Surfaces X. Huang and S. E. Mason. Surface Science 621 p23-30 2014. 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. 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. 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.) SEM's postdoctoral research at NIST carried out from 2007-2010: Hybridization-reactivity relationship in Pb(II) adsorption on alpha-Al2O3-water interfaces: A DFT study S. E. Mason, T. P. Trainor, and A. M. Chaka. J. Phys. Chem. C 115 p4008-4021 2011. Density functional theory study of clean, hydrated, and defective alumina (1-102) surfaces S. E. Mason, C. R. Iceman, T. P. Trainor, and A. M. Chaka. Phys. Rev. B 81 art. no. 125423 1-16 2010. Molecular-level understanding of environmental interfaces using density functional theory modeling S. E. Mason, C. R. Iceman, T. P. Trainor, and A. M. Chaka. Physics Procedia 4 p67-83 2010. Pb(II) adsorption on isostructural hydrated alumina and hematite (0001) surfaces: A DFT study S. E. Mason, C. R. Iceman, K. S. Tanwar, T. P. Trainor, and A. M. Chaka. J. Phys. Chem. C 119 p2159-2170 2009. (Invited, Special Issue on Physical Chemistry of Environmental Interfaces.) SEM's graduate research at Penn carried out from 2001-2007: Spontaneous formation of dipolar metal nanoclusters S. E. Mason, E. A. Sokol, and A. M. Rappe. J. Phys. Chem. A 113 p4134-4137 2009. (Part of the George C. Schatz Festschrift.) Orbital-specific analysis of CO chemisorption on transition-metal surfaces S. E. Mason, I. Grinberg, and A. M. Rappe. J. Phys. Chem. C 112 p2963-1966 2008. Structure and Polarization in the High Tc Ferroelectric Bi(Zn,Ti)O3-PbTiO3 Solid Solutions I. Grinberg, M. R. Suchomol, W. Dmowski, S. E. Mason, H. Wu, P. J. Davies, and A. M. Rappe. Phys. Rev. Lett. 98 at. no. 107601 1-4 2007. Adsorbate-adsorbate interactions and chemisorption at different coverages studied by accurate ab initio calculations: CO on transition metal surfaces S. E. Mason, I. Grinberg, and A. M. Rappe. J. Phys. Chem. B 110 p3816-3822 2006. (Part of the Michael L. Klein Festschrift.) First-principles extrapolation method for accurate CO adsorption energies on metal surfaces S. E. Mason, I. Grinberg, and A. M. Rappe. Phys. Rev. B Rapid Communication 69 art. no. 161401(R) 1-4 2004.