Exploring Novel Bulk and Two-dimensional Photocatalysts Via First-principles Methods

Steven Torrisi, Harvard University

Photo of Steven Torrisi

Developing water-stable catalysts for the photoreduction of CO2 is an ongoing and highly challenging research area, with potential applications for carbon sequestration and energy production. The inspiration for this project is a set of Telluride materials discovered by Materials Project bulk screening of thousands of compounds that may have favorable properties under highly reductive (proton-rich) conditions for photoreduction of CO2 (light-induced splitting of CO2 into CO and an oxygen singlet). We perform in-depth analysis on the catalytic properties of these materials and examine their suitability in the two-dimensional phase. These properties include band bending, which is when the electronic properties change due to interaction with the environment, and adsorption energy, which dictates how favorably reaction intermediates bind with the surface of the catalyst. We extend existing methods, which analyze bulk properties, to the two-dimensional case. In doing so, we will have a framework to study the catalytic suitability of 2-D materials and be able to apply this workflow to other bulk and 2-D materials of interest.

Abstract Author(s): Steven Torrisi, Arunima Singh, Joseph Montoya, Kristin Persson