Research in the Selloni group is focused on theoretical/computational studies of materials properties via first principles electronic structure and molecular dynamics simulations. Our goal is to understand and predict the properties and behavior of materials at a fundamental level, using computational tools based on first principles (or “ab-initio”) quantum mechanical methods.
Our research include bulk materials (mainly semiconductors and insulators), surfaces and interfaces (solid-liquid and organic-inorganic interfaces), nanostructures. We are interested in electronic, magnetic and optical properties; defect states; surface structure and reactivity (structure-function relations); adsorption of molecules and molecular monolayers on metal and semiconductor surfaces, surface functionalization; electron and proton transfer reactions, particularly at the solid/water interface, reaction pathways and free energy barriers; electrochemical cells and dye sensitized solar cells.
Some highlights on recent research projects are given below.
Adsorption of water on the anatase (101) surface. In collaboration with experimental colleagues (U. Diebold and coworkers), we have obtained a detailed atomic-scale picture of water molecules on the anatase TiO2(101) surface. Water adsorbs as an intact monomer with a computed binding energy of 730 meV. The charge rearrangement at the molecule-anatase interface affects the adsorption of further water molecules, resulting in short-range repulsive and attractive interactions along  and [-111]/[11-1] directions, respectively, and a locally-ordered (2x2) superstructure of molecular water.
Selected Recent Publications
- F. Zipoli, R. Car, M.H. Cohen, A. Selloni, Simulation of Electrocatalytic Hydrogen production by a bio-inspired catalyst anchored to a pyrite electrode, J. Am. Chem. Soc. 2010, 132, 8593.
- H. Cheng and A. Selloni, Hydroxide ions at the water/anatase(101) interface: structure and electronic states from first principles molecular dynamics, Langmuir 2010, 26, 11518
- C. Di Valentin, G. Pacchioni, A. Selloni, Reduced and n-type doped TiO2: Nature of Ti3+ species, J. Phys .Chem. C 2009, 113, 20543 (Feature Article)
- Y. He, A. Tilocca, O. Dulub, A. Selloni, U. Diebold, Submonolayer water on TiO2 anatase (101): structural, dynamical, and electronic signatures, Nature Materials 2009, 8, 585-589.
- 5. X. Wu, A. Selloni, R. Car, Order-N implementation of exact-exchange in extended systems, Phys Rev. B 2009, 79, 085103 (Editors Suggestion)
- Li, Shao-Chun; Wang, Jian-guo; Jacobson, Peter; Gong, Xue-Qing; Diebold, Ulrike; Selloni, Annabella, Correlation between bonding geometry and band gap states at organic-inorganic interfaces: catechol on rutile, J. Am. Chem. Soc., 2009, 131, 980-984.
- F. De Angelis, S. Fantacci, A. Selloni, M.K. Nazeeruddin, M. Graetzel, Time Dependent Density Functional Theory Investigations on the Excited States of Ru(II)-Dye-Sensitized TiO2 Nanoparticles: The Role of Sensitizer Protonation, J. Am. Chem. Soc. 2007, 129, 14156 (Commun.)
- J. Wang, A. Selloni, The c(4×2) structure of short- and intermediate-chain length alkanethiolate monolayers on Au(111): a DFT study, J.Phys. Chem. C, 2007, 111, 12149-12151.
- C. Di Valentin, G. Pacchioni, A. Selloni, Electronic structure of defect states in hydroxylated and reduced rutile TiO2 (110) surfaces, Phys. Rev. Lett., 2006, 97, 166803.
- Y. Kanai, A. Selloni, Competing Mechanisms in the Optically Activated Functionalization of the Hydrogen Terminated Si(111) Surface, J. Am. Chem. Soc. 2006, 128, 3892-3893.