Date of Award

2026

Document Type

Open Access Dissertation

Degree Name

Doctor of Philosophy in Physics (PhD)

Administrative Home Department

Department of Physics

Advisor 1

Kah Chun Lau

Advisor 2

Ravindra Pandey

Committee Member 1

S Gowtham

Committee Member 2

Ranjit Pati

Abstract

Hydrogen storage is a critical component of the emerging hydrogen economy, playing a central role in enabling the global transition from fossil fuels to a sustainable, green energy system. With advances in materials research, increasing attention has been directed toward the development of promising hydrogen storage materials. Due to their diverse and advantageous physicochemical properties, MXenes have attracted significant interest in this regard. A fundamental understanding of the hydrogen interactions with the MXenes structure is crucial for explaining and predicting their hydrogen storage performance. In this work, first-principles density functional theory (DFT) combined with a revised thermodynamic model is employed to investigate how the hydrogen adsorption and storage behavior are influenced by the intrinsic structural and electronic properties of MXenes. Various MXene models are constructed and systematically examined to elucidate their fundamental properties before hydrogen adsorption studies. A realistic and reliable structural model is essential for accurately capturing the surface chemistry effects that essentially affect the hydrogen adsorption and storage performance. Moreover, the underlying mechanism of a non-classical hydrogen storage method, distinct from conventional physisorption and chemisorption, is proposed and discussed. Besides, the theoretical models in this study are progressively refined to incorporate additional effects and mechanisms that may enhance hydrogen storage capacity.

Creative Commons License

Creative Commons Attribution 4.0 License
This work is licensed under a Creative Commons Attribution 4.0 License.

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