Seminar – “Understanding and Designing Transition Metal Catalysts” by Matthew Montemore (Harvard University)

ABSTRACT:

Transition metal catalysts play a critical role in the current energy landscape, enabling large scale chemical production and emissions control. Improved catalysts could increase the efficiency of these processes, and could improve the viability of clean energy technologies such as biofuels and fuel cells. However, engineering improved catalysts is impeded by the difficulty of understanding catalysts at the atomic scale and the large phase space for alloy catalysts. In this talk, I will show how theory and computation can help overcome both of these issues. Using multiscale modeling, we can gain insight into the structure and reactivity of nanostructured AgAu catalysts on various length scales. Using nonadiabatic dynamics, we can understand the role of electronic excitations in reactions on metal surfaces. And by developing efficient, accurate, general models for adsorption, we can quickly screen surfaces for their catalytic performance.