(218a) Rational Design of Alloyed Materials for Engergy Conversion

Given the crucial role of catalysis science to our society, understanding of how to design catalyst structure for desired catalytic activity and selectivity becomes a grand challenge. Alloyed materials provide extra degrees of freedom for tuning. Two examples about a) metalic nanoparticles and b) oxides will be given in the talk to show how first principal computations can help develop a fundamental and detailed understanding of the relationship between the structure of nanoscopic catalyst and their function to provide a general guideline for designing efficient Hetero-structured catalysts with less loading of noble metal and improved stability.