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Chemistry

University of Kentucky

Theses/Dissertations

Catalysis

Publication Year

Articles 1 - 2 of 2

Full-Text Articles in Physical Sciences and Mathematics

First Principles Calculations To Investigate Surface And Catalytic Properties Of Materials For Green Energy Generation, Keerthan Raghavendra Rao Jan 2023

First Principles Calculations To Investigate Surface And Catalytic Properties Of Materials For Green Energy Generation, Keerthan Raghavendra Rao

Theses and Dissertations--Chemistry

Climate change due to greenhouse gas build up in the earth’s atmosphere is an existential threat to humanity. To mitigate climate change, a significant shift from fossil fuels is necessary. Over the years, several renewable energy sources like solar, wind, geothermal etc. have been explored with the aim providing carbon-free energy. In this work, we focus on using density functional theory (DFT) methods to investigate key functional properties of materials of interest for applications in solar cells and catalytic conversion for energy generation. We show geometric effects of carboxylic acid binding on a transition metal surface to impact the deoxygenation …

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Towards Catalytic Oxidative Depolymerization Of Lignin, Justin K. Mobley Jan 2016

Towards Catalytic Oxidative Depolymerization Of Lignin, Justin K. Mobley

Theses and Dissertations--Chemistry

Lignin is one of the most abundant and underutilized biopolymers on earth. Primarily composed on three monolignol units (sinapyl, coniferyl, and p-coumaryl alcohol), lignin is formed through a radical pathway resulting in an assortment of linkages, of which the β-O-4 linkage is the most prevalent (up to 60% in some hardwood species). In planta, lignin plays an important role in water transport and in protecting plants from chemical and biological attack. Traditional attempts to depolymerize lignin have focused on the cleavage of β-O-4 linkages via thermal or reductive routes. However these pathways lead to low-value, unstable product mixtures. Moreover, …

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