An integrated computational study on structural stability, automated configurational discovery, and the water splitting mechanism of 2D photocatalysts
Thesis event information
Date and time of the thesis defence
Place of the thesis defence
Auditorium L6, Linnanmaa campus
Topic of the dissertation
An integrated computational study on structural stability, automated configurational discovery, and the water splitting mechanism of 2D photocatalysts
Doctoral candidate
Master of Science Leran Lu
Faculty and unit
University of Oulu Graduate School, Faculty of Science, Nano and molecular systems research unit
Subject of study
Physics
Opponent
Professor Karoliina Honkala, University of Jyväskylä
Custos
Professor Wei Cao, University of Oulu
An integrated computational study on the water splitting on 2d photocatalysts
The global energy crisis necessitates a shift from fossil fuels to clean and renewable energy. Hydrogen is considered a vital, high-density energy carrier for a sustainable future. Photocatalytic water splitting as a solar power-driven method to produce hydrogen is promising due to its clean process. Among the candidate materials for clean hydrogen production, two-dimensional materials stand out with its advantages of high surface areas and high energy conversion rate.
This thesis addresses 2D materials as photocatalysts and the theoretical method to study them. The topic starts with the fundamental physics that powers the photocatalytic process. It continues to the development of material science with a focus on potential 2D photocatalysts. Then the density functional theory is introduced and explained, with the necessary method for investigating the physical and chemical properties of materials.
Three papers are presented in this thesis. They focus on different aspects of the photocatalytic materials: stability, adsorption ability, and mechanism. Each of them plays an important role in the evaluation of a stable and high efficiency photocatalyst.
The stability of a material determines whether it can exist. In paper I, three trihalide monolayers are studied for their electronic structure and thermostability. The effect of defects is also investigated, as they are common in real-world synthesis. It is found that bond strength is essential for IrBr3’s structural deformation rather than dissociation.
After the stability of a material is ensured, we can dive into its catalytic performance. As a prelude, the adsorption property shall be carefully understood. In paper II, a high-throughput algorithm SEFFO is developed to automate and generate the possible adsorption configurations on 2D materials.
Finally, with the result from the adsorption study, the mechanism of the water splitting could be further investigated. In paper III, with the use of SEFFO for adsorption, the hydrogen evolution reaction (HER) on nickel tellurate (NTO) has been studied theoretically. Each reaction step has been profiled, which gives insight into the NTO’s mechanism and performance on water splitting.
This thesis addresses 2D materials as photocatalysts and the theoretical method to study them. The topic starts with the fundamental physics that powers the photocatalytic process. It continues to the development of material science with a focus on potential 2D photocatalysts. Then the density functional theory is introduced and explained, with the necessary method for investigating the physical and chemical properties of materials.
Three papers are presented in this thesis. They focus on different aspects of the photocatalytic materials: stability, adsorption ability, and mechanism. Each of them plays an important role in the evaluation of a stable and high efficiency photocatalyst.
The stability of a material determines whether it can exist. In paper I, three trihalide monolayers are studied for their electronic structure and thermostability. The effect of defects is also investigated, as they are common in real-world synthesis. It is found that bond strength is essential for IrBr3’s structural deformation rather than dissociation.
After the stability of a material is ensured, we can dive into its catalytic performance. As a prelude, the adsorption property shall be carefully understood. In paper II, a high-throughput algorithm SEFFO is developed to automate and generate the possible adsorption configurations on 2D materials.
Finally, with the result from the adsorption study, the mechanism of the water splitting could be further investigated. In paper III, with the use of SEFFO for adsorption, the hydrogen evolution reaction (HER) on nickel tellurate (NTO) has been studied theoretically. Each reaction step has been profiled, which gives insight into the NTO’s mechanism and performance on water splitting.
Created 29.5.2026 | Updated 1.6.2026