Chemistry and Chemical Biology ETDs

Publication Date

9-12-2014

Abstract

Transition metal catalysis, being critical to nearly all aspects of the modern industrial world, is the focus of a series of theoretical studies which seek to elucidate the fundamental and electronic origins of enhanced chemical activity and selectivity. The application of density functional theory on extended single metal and alloyed surfaces, supported single metal atoms, and gas phase cationic species illuminate various aspects of transition metal catalysis in a wide range of enviornments. Adsorption, reactivity, and other mechanistic details developed here suggest possible mechanisms used to aid interpretation of experimental results and guide developement of future catalysts.

Language

English

Keywords

Catalysis, Transition metals, Density functional theory

Document Type

Dissertation

Degree Name

Chemistry

Level of Degree

Doctoral

Department Name

Department of Chemistry and Chemical Biology

First Committee Member (Chair)

Hua Guo

Second Committee Member

Abhaya K. Datye

Third Committee Member

John Grey

Fourth Committee Member

Yang Qin

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