| 초록 |
Because of the extreme accuracy and fast time convergence, ab-initio computational methods have been widely used in physics, materials science, biology, chemistry and others.In this talk, some examples of such computational procedure are presented, which combines ab-initio DFT calculations and statistical mechanics to predict electro-catalytic activities and the electrochemical stabilities of nanoscale catalysts for fuel cells. Using a cluster expansion theory, atomic interaction energies are easily parameterized, which enables to capture the materials properties on atomistic resolutions. It is also shown that the computational methods can create thermodynamic free-energy diagrams for electro-chemical reactions and Pourbaix diagrams of nano-particles, which are very useful for understanding the limiting step of any electrochemical reaction and identifying a critical factor controlling the electrochemical stability of nanoparticles, and hence designing high functional energy materials. |
