(218b) Climbing the Volcano: Active-Site Engineering at the Atomic Scale
- Conference: AIChE Annual Meeting
- Year: 2017
- Proceeding: 2017 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Monday, October 30, 2017 - 3:30pm-3:45pm
In this work, I identify materials for which assumptions of scaling-relation-based models might be strategically broken in order to circumvent fundamental limits on activity. These include bifunctional materials, in which adsorbates interact with multiple sites on a surface and may be selectivity stabilized by distinct moities in alloys and other bulk binary compounds. Electrolytes, interfaces, ligand-functionalized surfaces and confined nanostructures may also achieve a similar selective stabilization or destabilization, being perturbed off of the traditional scaling relation in order to achieve higher activity. Lastly, I describe a high-throughput methodology developed using software infrastructure from the Materials Project which may aid in the more rapid identification of materials which meet these criteria.