Utilizing Density Functional Theory to Study The Carbon Dioxide Reduction Reaction on Copper Doped WS2

Can Ataca, Department of Physics.
Brenna Turnbull, Department of Statistics.

With the global carbon dioxide (CO2) emissions contributing greatly to the warming of Earth’s climate, means of reducing these concentrations by extracting atmospheric CO2 has been a major subject of interest. Two-dimensional materials have received particular interest, due to their large surface area, and increased active sites to participate in the carbon dioxide reduction reaction. It has been discovered that it is possible to reduce carbon dioxide to highly valuable products, such as expensive alcohols. Although major research has been conducted into which materials would be the most beneficial, an efficient catalyst has yet to be discovered to produce methanol. This paper will describe the results of using Density Function Theory (DFT) calculations on WS2 doped with copper nanoparticles on the reduction of CO2. By comparing the energetics of intermediates using DFT, the reduction pathway CO2 will follow on this material will be determined.