Computational Approaches to Problems in Energy and Sustainability

The rapid development of modern society has been met by a fierce and overwhelming increase in fossil fuel utilization and the mass production of nonrenewable/recyclable materials. The escalating usage of fossil fuels results in rising greenhouse gas (GHG) emissions, while mass production of non-recyclable materials has led to unimaginable amounts of waste, which ultimately ends up in landfills or in the ocean. If we seek a sustainable future, it is imperative that we develop methods that can harness “green” electrons to generate power, particularly synthetic routes that selectively generate renewable materials via these electrons. In this thesis, we leverage theoretical methods to investigate several platforms for the conversion of GHGs to value-added products such as methanol, ethylene, methylacetic acid, styrene, etc. To generate these products, we use heterogeneous and homogeneous catalysts, with and without the assistance of an applied potential. The overarching goal of these methods is to remediate carbon and nitrogen cycles, such that generation of harmful carbon and nitrogen-based products is immediately followed by conversion of said products back to useful reactant species. In summation, this thesis provides several catalytic platforms for the selective and efficient production of useful fuels and feedstocks from harmful GHGs.