Density Functional Theory Study on Hydrogenation and Electrical Double Layers

It is well known that hydrogenation is an important type of catalytic reactions. Among all the chemicals, amide is perhaps the most difficult to be hydrogenated. In this talk, I will show how density functional theory calculations can help developing a new catalyst to achieve amide hydrogenation. In addition, I will show some understandings on electrical double layers, arguably the most important issue in electrochemistry, using density functional theory calculations.