Lee-Ping Wang, University of California, Davis
CO2 reduction is an important energy conversion pathway needed for the renewable energy economy of the future. An iron-based catalyst [Fe4N(CO)12]– has been shown to catalytically reduce CO2 to formate, providing a promising and inexpensive route toward achieving this goal. Essential questions about the mechanism of the catalyst remain unknown, such as why the catalyst is selective for CO2 reduction vs. proton reduction. In this talk, I will show some mechanistic insights provided by ab initio molecular dynamics simulations, in which a “nanoreactor” approach is employed to discover the possible reaction pathways. I will also touch on new methodologies that we have developed to facilitate the nanoreactor simulations and data analysis.