Metallic insights into the hydrogen-based solution to the fossil fuel problem
Open Access
Author:
Mehta, Vyom
Area of Honors:
Materials Science and Engineering
Degree:
Bachelor of Science
Document Type:
Thesis
Thesis Supervisors:
Ismaila Dabo, Thesis Supervisor Amy Carol Robinson, Thesis Honors Advisor
Keywords:
Materials Science Computational Modeling Interfacial Electrochemistry Density Functional Theory
Abstract:
This thesis delves into the process of water splitting which is a sustainable method for green hydrogen production that could be central to addressing global energy challenges. Through focusing on the process of converting electric energy into chemical energy, we explore the role of metal catalysts in accelerating the reaction. The study breaks down the hydrogen evolution reaction into its fundamental steps, providing a detailed examination of the role of four prototypical metals: gold, copper, nickel, and platinum. This investigation is anchored in a understanding of the electronic underpinnings of their catalytic behavior. A key aspect of our research is the evaluation of the free energies associated with each reaction step, enabling us to critically devolve the stages that are critical in determining overall catalytic efficiency. Furthermore, we employ d-band model analysis to elucidate the influence of surface microstructures and orientations on chemical bonding at the electronic level. The findings offer novel insights into the mechanics of catalysis at the atomic scale, potentially guiding the development of more accurate volcano plots and thereby more efficient catalysts for sustainable hydrogen fuel production, a vital potential component in the transition to greener energy sources.
