3 search results for “dft” in the Public website
Water related adsorbates on stepped platinum surfaces
Promotor: M.T.M. Koper, Co-Promotor: L.B.F. Juurlink
Electroreduction of nitrate and carbon dioxide on copper electrodes: a mechanistic study
In this thesis we have discussed several parameters that affect the electrochemical conversion of enviromentaly harmful molecules such as nitrates and carbon dioxide to more valuable and less deleterious compounds, in order to cast light onto the mechanism of the reaction to achieve an efficient and…
Semi-empirical approach to the simulation of molecule-surface reaction dynamcis
Catalysis is of extreme relevance in the production of everyday materials and plays a central role in many aspects of our life.