Professor Selloni completed studies at the Universitá La Sapienza in 1974 and received her PhD from the Swiss Federal Institute of Technology in Lausanne in 1979. Her work is in materials and processes that are relevant for energy applications and environmental remediation, e.g., metal oxides, photocatalysis and photovoltaics. Computational tools based on density functional theory (DFT) are used and developed, as well as time dependent density functional theory (TDDFT), and ab-initio molecular dynamics. The main focus is on structure, electronic properties and reactivity, especially at surfaces and interfaces.
Abstract:
Aqueous Metal Oxide Interfaces from First Principles Simulations
Aqueous solution-oxide interfaces have a critical role in many environmental,
biological, and energy-relevant photo-electrochemical processes. As the microscopic
properties of these interfaces are still challenging to probe experimentally, many studies
have relied on computer simulations to complement the experimental observations and
obtain an atomistic understanding. In this talk, I will discuss recent applications of ab
initio-based machine-learning molecular dynamics simulations to understand the
structure and properties of aqueous metal oxide interfaces. Specific topics will include
proton transfer and ion-exchange processes, as well as the structure and capacitance of
the electrical double layer at charged oxide interfaces.
