First principles studies on $CO_2$ electrochemical reduction

Abstract

Although energy consumption has increased for past decades, we still largely depend on fossil fuels. Considering that a fossil fuel reservoir is limited and consumption rate increases over time, it is necessary to utilize renewable energy sources for a sustainable future. Recently, a strategy to convert a waste carbon dioxide into valuable chemicals and fuels using renewable energy sources has been a focus of researches both theoretically and experimentally. To make this technology feasible, it is important to develop new catalysts that operate efficiently and produce a desired target product selectively. In this dissertation, we understand reaction mechanisms of $CO_2$ electrochemical reduction (CRR), and activity, selectivity determining factors using electronic structure calculations. Based on the understanding, we design new types of CRR catalysts that are more active and selective than the conventional metal based catalysts.