Speaker
Christopher Sherald
(Department of Physics & Astronomy)
Description
Using density functional theory (DFT) as implemented in the Vienna Ab initio Simulation Package (VASP) and the Atomic Simulation Environment (ASE) Python module, we will investigate under what conditions Vanadium Pentoxide (V2O5) can be used as a material for chemical gas sensors by simulating adsorption processes for simple molecules such as NH3, CO, H2O, etc. Some experiments have revealed that it is possible to use V2O5 as a sensor with capabilities highly dependent on operating temperature and nanostructure. Thus our simulations focus on probing the physicochemical and electronic properties of V2O5 at an atomic level to better understand its practical limitations.
| Type of contribution | Oral contribution (10 minutes) |
|---|
Primary author
Christopher Sherald
(Department of Physics & Astronomy)
Co-author
Dr
Hartwin Peelaers
(Department of Physics & Astronomy)
