Title:	2D-Materials for Hydrogen Production and Storage
DNr:	NAISS 2024/22-1441
Project Type:	NAISS Small Compute
Principal Investigator:	Muhammad Sajjad <Muhammad.Sajjad@nottingham.edu.cn>
Affiliation:	Luleå tekniska universitet
Duration:	2024-12-01 – 2025-12-01
Classification:	10304
Keywords:

Abstract

Hydrogen storage and production has become a global challenge for scientists of this era because it is an economical, clean, and non-pollutant element present in nature that can be used to fulfill the present energy demand. The development of hydrogen storage systems has drawn considerable attention over the past few years, but even now, a wide range of challenges are holding back the potential use of hydrogen energy in our daily lives. However, challenges persist in optimizing the storage capacity, kinetics, and cost-effectiveness of hydrogen storage for large-scale applications. In recent years, 2D materials have proven promising candidates for diverse energy storage applications due to their extraordinary physical characteristics. Previous studies have investigated the hydrogen storage properties of various materials, including metal hydrides, graphene, MXenes, and transition metal dichalcogenides materials. While these materials have shown promising results, they often have limitations such as low storage capacities, slow kinetics, and high operating pressures. Moreover, understanding the hydrogen storage mechanisms in 2D materials is still limited. Most studies have concentrated on experimental characterization, there has been a relative scarcity of theoretical investigations utilizing DFT simulations. Therefore, there is a need for comprehensive theoretical studies to elucidate the atomic-scale processes governing hydrogen adsorption and desorption on 2D materials. The substantial growth in literature focusing on 2D materials for green energy applications underscores the increasing importance and potential of 2D materials in the renewable energy sector. However, further research is needed to elucidate the underlying mechanisms and optimize their performance for practical applications. This research will focus on studying the properties of 2D materials for hydrogen storage and production in green energy applications. Through this, we can design materials and methodologies, that can drive the HER at lower overpotentials, higher reaction rates, and under environmentally friendly conditions. It is intended to explore the physical properties, especially the formation energy and Gibbs-free energy, along with the electrocatalytic reaction mechanisms such as hydrogen evolution reaction (HER) and hydrogen reduction reaction (HRR) on 2D materials. This research will contribute to the development of novel materials and technologies crucial for sustainable energy production and storage.