Design Principles and Screening

Materials discovery for accelerating to the renewable energy future

One of the challenges in realizing a renewable energy society is the economics of the technology. The economic milestones that the renewable energy technologies need to meet to realize a renewable energy society are often limited by the materials cost. The performance of state-of-the-art materials is great, but these materials often have expensive and scarce noble elements. One direction to improve these technologies is to minimize the usage of expensive elements through materials design, but another direction to address the problem at the fundamental level is to find non-noble materials that are cheap and as efficient and durable as state-of-the-art materials. Thus, one of the critical branches of technology research is the discovery of cheaper materials.

Design principles and descriptor-based screening

Discovering new materials is not an easy task. The multiscale nature of materials’ properties means that simulating the property is computationally expensive. To circumvent the expense, computational chemists have been developing design principles for rapidly discovering new materials. For example, the band-gap is widely used to assess the photoactivity of materials. The formation energy and the energy above the hull are used to rapidly assess the stability and the synthesizability of the materials. These properties are easy enough to calculate for rapidly discovering materials. These properties do not provide the entire picture of the particular materials’ property, but it is good enough to narrow down from multiple tens of thousands of materials into handfuls which manageable for experiments. Similarly, for the rapid discovery of catalysts, the binding energy, the energy released when a molecule adsorbs to the surface, represents the catalytic activity of the materials well. As opposed to calculating many reaction barriers and adsorption energy, only one or two relatively cheap calculations can be performed enabling rapid screening of catalysts.

Research focus

Our lab focuses on identifying the design principles and discovering new materials via descriptor-based screening. In order to realize renewable energy technology within the small timeframe the earth has left, we need to continuously test new promising materials to improve the economics.