Contacts: Asst. Prof. Ivano E. Castelli, DTU Energy, ivca@dtu.dk; Dr. Jin Hyun Chang, DTU Energy, jchang@dtu.dk
A solid oxide fuel cell (SOFC) is an electrochemical conversion device that produces electricity directly from oxidizing a fuel, such as water from oxygen and hydrogen molecules. Several materials have been proposed as SOFC cathodes, like, for example, LaSrCoO3 and its doped structures. Very recently it has been shown that the perovskite material Zr0.4Ce0.4Y0.1Yb0.1O3 (BZCYYb4411) has significantly improved the current state-of-the-art of cathode materials because of its high stability and catalytic properties. The main hypothesis here is that the high-entropy of this and similar materials plays a key role to stabilize the structure and in creating the electrochemical conditions for the good catalytic properties.
In this project, you will study the structural and catalytic properties of some of the most promising high-entropy SOFC materials using Density Functional Theory (DFT) and Artificial Intelligence (AI) in the framework of the Cluster Expansion Method. AI is required to study the exact crystal structure of the materials and how the various elements interact with each other. In addition to explain the properties of these materials, the goal of the project is to identify trends and descriptors for designing novel, improved high-entropy oxides. Experimental and industrial collaborators will synthesize the discovered materials.
References:
Jin H. Chang et al., https://arxiv.org/abs/1810.12816
Choi et al., Nature Energy 3, 202 (2018): https://doi.org/10.1038/s41560-017-0085-9
Choi et al., Energy Environ. Sci. 12, 206 (2019): https://doi.org/10.1039/c8ee02865f