Chemical and Biomolecular Engineering
Faculty Advisor: William Schneider
Investigating metal phosphides and their catalytic properties in dehydrogenation reactions
This reaction is a crucial step in processing the United States’ abundant shale gas resources into useful products such as fuels, and is an element of the overall CISTAR ERC effort. In prior semesters, Ethan has worked in the Hicks laboratory to synthesize nickel phosphide particles. These materials are observed to be catalytically active for dehydrogenation reactions, but it is challenging to identify and understand the nature of catalytically active sites. Ethan’s overall plan is to use vibrational spectroscopy of reporter molecules (carbon monoxide, CO) to identify surface sites. Computational models will be used to predict and assign those spectra as a function of active site. He will use computational models to predict the low-energy surfaces of nickel phosphide particles and compare results with experimental microscopy observations. He will then compute CO adsorption energies and vibrational spectroscopy on these surfaces, in particular to identify unique features that may distinguish surfaces and can be used to understand how synthesis techniques result in exposure of different surfaces.