First Principles Large Scale Simulations of Interfaces for Energy Conversion and Storage

PI Name: 
Marco Govoni
PI Email:
University of Chicago
Allocation Program: 
Allocation Hours at ALCF: 
75 Million
Research Domain: 
Materials Science

The search for new materials that can extract, convert and store energy with greater efficiency represents a grand challenge of basic energy sciences. Whether the aim is finding efficient light absorbers for fuel production from water or high energy density rechargeable batteries, the solid/liquid interface plays a decisive role in modulating the photo-electro-chemical reactions responsible for the device operation.

This project supports application of large-scale quantum simulation methods to the solid/liquid interfacial region pertaining to renewable energy applications, including solar powered fuel production, and electrical energy storage. The study will employ ab initio molecular dynamics simulations to obtain atomic trajectories and compute ensemble averages and thermodynamic properties, and Many Body Perturbation Theory to compute accurate band edges and spectroscopy signatures of solid/liquid interfaces. Our highly scalable codes are capable of tackling systems of unprecedented size (several thousands of electrons).

The specific aims of the project are: (i) to provide knowledge and computational tools to interpret the large body of current experiments on fuel production from water and high density electrical energy storage; and (ii) to establish design rules for predicting Earth abundant, non-toxic, photo-electrodes with interfacial properties optimally suited to either extract, convert or store energy.

The high-performance modeling of the photo-electro-chemical processes that govern the efficiency of energy conversion and storage device operations will advance functional materials optimization and renewable energy technologies.