Coking- and sintering-resistant surface-mounted sub-nano cluster catalysts of endothermic cooling
EMSL Project ID
49486
Abstract
Metallic nanoclusters have been found to be superb catalysts, offering the possibility of using a reduced amount of precious metals. Therefore, these catalysts might be the key to achieve cheaper and “greener” industrial catalytic processes. However, they tend to deactivate rapidly via sintering or thermal deactivation and coke deposition. Our team at UCLA, funded by AFOSR, is focused on trying to stabilize Pt nanoclusters, with a particular application to dehydrogenation of hydrocarbons and coke gasification to catalyse endothermic cooling of surfaces in extreme environments. We aim to develop a scientific basis for predicting more resilient catalyst compositions, considering the effects of alloying and doping (both clusters and supports) and testing their catalytic behavior. Another objective is to develop new tools to simulate realistic conditions and new approaches to understand catalyst deactivation by coking or sintering, and to predict their catalytic activity. The development of the fundamental insights into the electronic structure of clusters is additionally supported by NSF. These goals would guide the design for selective catalysts, and resistance to deactivation. The work will be done using ab-initio methods and Density Functional Theory (DFT) with and without periodic boundary conditions, as well as our in-house methods for modeling materials in conditions relevant to their practical use, in conjunction with chemical bonding analysis tools. Many of the experiments go side-by-side with the experiments performed by Prof. Anderson (U. Utah) and Prof. Dumestic (U. Wisconsin). To accomplish this work, we request 2,245,000 CPU hours on the Cascade supercomputer at EMSL.
Project Details
Start Date
2016-05-23
End Date
2016-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Related Publications
Baxter ET, MA Ha, AC Cass, H Zhai, AN Alexandrova, and SL Anderson. 2018. "Diborane Interactions with Pt7/Alumina: Preparation of Size-Controlled Borated Pt Model Catalysts." Journal of Physical Chemistry C 122(3):1631–1644. doi:10.1021/acs.jpcc.7b10423
Ha MA, ET Baxter, AC Cass, SL Anderson, and AN Alexandrova. 2017. "Boron Switch for Selectivity of Catalytic Dehydrogenation on Size-Selected Pt Clusters on Al2O3." Journal of the American Chemical Society 139(33):11568–11575. doi:10.1021/jacs.7b05894