Traversing Scales for the Design of Catalyst Materials for Energy Conversion

With growing emphasis on decarbonization and increasing energy demand, materials that can efficiently capture, store, and utilize energy can potentially pave the path for sustainable decentralized energy networks that are powered using renewable electricity while simultaneously abating carbon emissions. Inherent in the future energy system will be greater operational uncertainty, regional and temporal variability, and larger price fluctuations in the renewable electricity available for the energy infrastructure. Material design for the infrastructure elements that can catalytically move, store, and use carbon and hydrogen needs to consider the variability and dynamics of the larger system into which it is integrated. Consequently, the optimal catalyst material may differ greatly depending on its mode of usage and what sector it supports. While existing material design efforts place significant emphasis on improving the activity and selectivity of catalysts for energy conversion, they often fail to address the critical durability of the material under real-time operating conditions. The structure, composition, and electronic properties of the material are all key factors that impact the performance and extent of degradation. Moreover, material evolution often is a multiscale problem; necessitating the need to develop multi-physics modeling frameworks for realistic operational understanding of materials for energy conversion and eventual design of more durable systems. In this talk, I will provide an overview of some of our multi-scale and cross-scale efforts to examine various factors contributing to selection, performance, and process integration of catalyst materials. I will discuss how atomistic, mesoscale, continuum and system level modeling can be leveraged towards realizing the complexities of catalyst material design for energy conversion. To this end, our efforts at LLNL in traversing multiple length and time scales in developing these models for sustainable carbon and hydrogen energy conversion will be showcased. This work was performed under the auspices of the U.S. DOE by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344.