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SYEM: Symposium Emerging Materials for Renewable Energy Conversion

SYEM 1: Emerging Materials for Renewable Energy Conversion

SYEM 1.3: Invited Talk

Wednesday, March 20, 2024, 10:30–11:00, H 0105

Computational workflows for an accelerated design of novel materials and interfaces — •Ivano Eligio Castelli — Department of Energy Conversion and Storage

The development of automated computational tools is required to accelerate the discovery of new functional materials, to speed up the transition to a sustainable future. Here, I address this topic by designing new electrodes with controlled interfaces for different applications which accelerate the transition to a sustainable future. These workflows are implemented in the framework of Density Functional Theory (DFT), using MyQueue and the Atomistic Simulation Environment (ASE). I Starting from our recent work on a fully autonomous workflow, which identifies materials to be used as intercalation electrodes in batteries, based on thermodynamic and kinetic descriptors like adsorption energies and diffusion barriers, I will describe a new modular approach to estimate electronic and ionic mobility in energy materials useful for a variety of applications, from batteries and fuel cells and solar energy conversion and storage. A substantial acceleration for the calculations of the kinetic properties has been obtained using a surrogate model to identify the transition states, which can further reduce the computational cost to at least one order of magnitude. I will also describe my vision for autonomous computational workflows, namely the creation of workflows for interface and their integration with experimental workflows.

Keywords: Computational screening; Materials discovery; Energy conversion and storage; Density functional theory