Author

Dia Sahsah

Date of Award

Fall 2023

Document Type

Open Access Dissertation

Department

Chemical Engineering

First Advisor

Andreas Heyden

Abstract

Catalytic upgrading of bio-based feedstocks to commodity chemicals and fuels is pivotal to a more sustainable, renewable, and environmentally benign chemical economy. However, due to the high oxygen content, high water solubility, excessive reactivity, and thermal instability, typical and well-developed catalytic material and reactor processes reliably utilized in conventional petrochemical industry are, in general, not suitable for the processing of biomass feedstocks. Therefore, the development of novel heterogeneous catalysts is necessary in order to design new high-performance catalytic reactor systems. However, rational catalyst design is a multifaceted problem, and a myriad of factors influencing the catalytic performance at the reactor scale must be considered in order to design active and selective heterogeneously catalytic materials. In this work we aim to develop and validate a hierarchy of multi-scale methods for computing reaction and activation free energies of elementary processes occurring at solid-gas and solid-liquid interfaces and to apply these methods to develop fundamental insight into the nature of catalytic active sites and their interactions with the bulk chemical environment. Only with such a level of insight could one design novel heterogeneous catalysts with exceptional activity, selectivity, and stability for the conversion of lignocellulosic biomass under gas and condensed phase processing environments.

Rights

© 2024, Dia Sahsah

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