Developing a first principles-based model of a multi-faceted single catalytic grain Fe
EMSL Project ID
60235
Abstract
Recently, our group has developed a unique capability that allows the application of Atom Probe Tomography (APT) in a novel fashion to study chemical reactions on reactive metal surfaces with atomic-scale spatial resolution and part-per-million chemical specificity [1, 2]. This novel characterization approach can provide critical insight into the reaction mechanisms relevant to heterogenous catalysis of non-precious metal surfaces such as iron (Fe). Although catalytic Fe has been found to be highly selective for hydrodeoxygenation (HDO) reactions, it is prone to oxidative deactivation. Introducing noble metal dopants and/or applying an external electric field are promising methods to protect Fe from oxidation. As such, we aim to develop a first principles-based model of multi-faceted single catalytic grain Fe when exposed to oxygen in the presence of external electric field to model. The grain is currently being modeled using three facets--Fe(100), Fe(110), and Fe(111)--where the adsorption energy is calculated as a function of both oxygen coverage and electric field strength. The trends for this adsorption energy data are parabolic for all coverages and facets, consistent with previous work, showing that both positive and negative electric fields weaken the adsorption energy, and therefore, can decrease oxidation of the catalyst surface.
Project Details
Start Date
2021-10-29
End Date
N/A
Status
Active
Released Data Link
Team
Principal Investigator
Team Members