First-Principles Study of Photocatalytic Semiconductors using Hubbard Corrected Density-Functional Theory for Hydrogen Production
Open Access
Author:
Zhao, Wayne
Area of Honors:
Materials Science and Engineering
Degree:
Bachelor of Science
Document Type:
Thesis
Thesis Supervisors:
Ismaila Dabo, Thesis Supervisor Robert Allen Kimel, Thesis Honors Advisor
Keywords:
Photocatalysis Electrochemistry Materials Science Density-functional theory Water-splitting Renewable energy Hydrogen
Abstract:
This study focuses on the application of quantum mechanics and data-intensive methods to identify novel photocatalyst materials for use in tandem water-splitting systems. From over 130,000 inorganic materials in the Materials Project database, a list of six candidate photoanodes and three candidate photocathodes were predicted to be suitable to partake in Z-scheme water-splitting reactors. The list of 130,000 materials was pruned by removing materials having an estimated band gap outside the solar spectrum and removing materials having toxic or scarce elements, while only retaining those that have been previously synthesized and tabulated in the Crystallography Open Database. A benchmarking study on the DFT+U computational method was performed to optimize the accuracy of band gap calculations. Using these band gap predictions, six photoanodes were found to have band edges aligned with those of three photocathodes, ultimately resulting in ten theoretically viable combinations of materials for the photocatalytic splitting of water.
