In August 2017, as a result of the persistent burning of fossil fuels, the atmospheric carbon dioxide (CO2) concentration was in excess of 405 parts per million (ppm). This high concentration of CO2 in the atmosphere, due to anthropogenic emissions, leads to climate change and global warming, phenomena that are considered as one of the biggest challenges of modern society. Hence, the selective conversion of CO2 to fuels and commodity chemicals will not only reduce the greenhouse effect but will also provide a valuable method to obtain value-added chemicals and fuels in a renewable fashion. In order to allow a rational design of efficient catalysts and provide mechanistic insights into the selective reduction of CO2 into useful chemicals, electronic structure methods were employed. Here we report on the use of molecular electrocatalysts, which feature N-heterocyclic carbene ligands, for the selective reduction of carbon dioxide to carbon monoxide.

Computational modeling of molecular electrocatalysts featuring N-heterocyclic carbenes for carbon dioxide reduction

255th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.