State of the Art First Principles Computational Evaluation of Electrochemical Stability of a Nano-Scale Catalyst

Understanding and controlling the electrochemical stability of nanometerscale catalyst is vital for securing long-term operation of fuel cells. Novel proporty of the increased surface to volume ratio achieved by particle size reduction leads to lower materials cost and higher efficiency, but there are questions as to whether the intrinsic stability of materials also decreases with particle size. In this presentation it is shown that state of the art ab initio computational electrochemistry enables us to to construct Pourbaix diagrams of nano-scale Pt catalysts which determines the stability, passivation, and dissolution behavior as a function of particle size and potential. These results identify underlying mechanism controlling the electrochemical stability of nanoparticles and thus, propose how to design durable catalysts in fuel cell architectures.