Difusión y adsorción de hidrógeno en sistemas bidimensionales: un enfoque ab-initio

Abstract

Currently, the demand and scarcity of fossil fuels such as oil, coal, and liquefied gas represent at least one-third of global energy consumption. However, these fuels generate serious environmental problems, including pollution and climate change. For this reason, there is a growing interest in the development of renewable alternative energies that are environmentally friendly. In this context, hydrogen has been recognized as an ideal fuel due to its energy efficiency, abundance in nature, and lower environmental impact compared to fossil fuels. However, its technological commercialization based on hydrogen faces challenges in the storage and supply stages. To overcome these challenges, it is necessary to develop suitable materials that meet specific requirements, such as favorable thermodynamics for adsorption and desorption processes, high storage density, and good reversibility. In this study, the diffusion of hydrogen in two-dimensional systems, specifically ferrous chloride (FeCl2) and chromium triiodide (CrI3), was investigated using computational simulations. Monolayers of CrI3 and FeCl2 are ferromagnetic systems, with CrI3 acting as a semiconductor and FeCl2 as an insulator. Adsorption sites were identified in the CrI3 layer with moderate adsorption energy, while the FeCl2 layer exhibited weak adsorption energy. The hydrogen storage capacity of the CrI3 monolayer was 1.23% by weight, which is promising and requires further research for optimization. In conclusion, this study contributes to the development of solutions for hydrogen storage and supply, in line with the transition towards a more sustainable and fossil fuel-free economy.