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Heterogeneous catalyst design for biorefining and energy conversion processes


EMSL Project ID
50576

Abstract

The overall goal of this project is to develop, implement, and apply a set of computational, multiscale techniques for the design of heterogeneous catalysts that are relevant in addressing the nation’s energy and environmental challenges. The proposed work involves two different projects in which we apply our computational strategy to (i) investigate chemical reactions at the solid-liquid interface relevant for biomass conversion processes and (ii) identify suitable catalysts for selective conversion of propane to propene, a key intermediate in the petrochemical industry. The central objective of the first project is to significantly enhance our molecular level understanding of heterogeneous catalysis at the solid-liquid interface that is generally relevant for biomass conversion processes in the liquid phase. In particular, we propose to use our own implicit and explicit solvation models to investigate the hydrodeoxygenation (HDO) mechanism of succinic acid, a top ten biomass derivative, in aqueous media on various mono- and bimetallic catalysts in order to understand the specific effect of solvents on the reaction mechanism and to help identify activity, selectivity, and stability descriptors that can be used to design and evaluate tailored bimetallic catalysts. Our multiscale strategy for investigating reactions at the solid-liquid interface involves gas phase computations of the reaction mechanism on metal surfaces, developing microkinetic models to determine rate-limiting steps and activity descriptors, examining the effect of solvents, properly considering the amount of uncertainty in computational predictions (and their correlation structure) and finally screening a number of mono- and multimetallic catalysts for optimal performance. The second project focuses on the selective and efficient conversion of propane to propene using economic and environmentally friendly catalysts. Specifically, we will investigate the non-oxidative propane dehydrogenation (PDH) pathway over Pt-Sn bimetallic catalysts and the oxidative dehydrogenation (ODH) pathway over boron nitride nanoribbon catalysts using DFT and microkinetic modeling techniques to understand the reaction mechanism, identify the active sites and rate/selectivity controlling steps with the aim of guiding the design of improved catalysts. Overall, the proposed work will provide fundamental insights into heterogeneous catalysis at solid-liquid and solid-gas interfaces. These results?together with the experimental results from our collaborators?will provide useful design principles for catalysts discovery for sustainable energy.

Project Details

Start Date
2018-10-01
End Date
2019-09-30
Status
Closed

Team

Principal Investigator

Andreas Heyden
Institution
University of South Carolina

Team Members

Kyung-Eun You
Institution
University of South Carolina

Subrata Kundu
Institution
University of South Carolina

Charles Fricke
Institution
University of South Carolina

Wenqiang Yang
Institution
University of South Carolina

Mohammad Saleheen
Institution
University of South Carolina

Salai Ammal
Institution
University of South Carolina