Density Functional Theory Study on Hydrogenation and Electrical Double Layers


Peijun Hu, School of Chemistry and Chemical Engineering, Queen's University Belfast, Ireland

Thursday, August 14, 2014 - 11:00pm


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.