Arts and Sciences
Physics and Astronomy
In their electrolysis reaction to produce H 2 fuel, the Solar Thermal Decoupled Electrolysis group at Valparaiso University observed increased reaction rate as time goes on and proposed that the deposited products on the Ni anode might be conductive and acting as a new electrode surface. It is of great interest to gain a better understanding of the underlying mechanism. In this study, the structure and stability of various cobalt (hydroxy)oxide species on a Ni (111) surface were determined from first-principles calculations to see if the observations made by the Solar Thermal Decoupled Electrolysis group are consistent with theoretical results and what could be responsible for the extended conductive electrode. From the known bulk crystal structures of various cobalt (hydroxy)oxide species, mono-layers of each of these materials were constructed. These monolayers were then placed on a Ni (111) metal support and optimal configurations of the combined systems were determined. The electronic structure of the cobalt (hydroxy) oxide monolayers and bulks will be reported.
Ochsendorf, Marcus A. and He, Haiying, "Computational Study of the Electronic Structure of Various Cobalt (Hydroxy) Oxides in Electrolysis Reactions" (2019). Symposium on Undergraduate Research and Creative Expression (SOURCE). 839.