Impact of Defects in Plumbene on Hydrogen Adsorption: A Density Functional Theory Approach

• Grant number: 24/23782-9
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: April 01, 2025
• End date: March 31, 2026
• Field of knowledge: Physical Sciences and Mathematics - Chemistry
• Principal Investigator: Ramiro Marcelo dos Santos
• Grantee: Ítalo Henrique Gouveia
• Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil
• Associated research grant: 21/06744-8 - Quantum phase transitions in nanomaterials: developing of density functionals and their applications via DFT, AP.JP2

Abstract

The study of materials for hydrogen production and storage has been driven by the prospect of reducing the global impact of carbon emissions from fossil fuels. Two-dimensional materials, such as graphene, show potential for hydrogen splitting, opening up possibilities for liquid-state storage. Recently, a hexagonal monolayer made of lead atoms, known as plumbene, has emerged as a strong candidate for H2 splitting, with structural similarities to graphene. The advantage of this material lies in its hydrogen adsorption energy, which is up to twice that of graphene. This allows for a significant amount of adsorbed H2, contributing to 38% of the total mass of the sample (plumbene + hydrogen). In this project, we propose to explore, through density functional theory (DFT) calculations, the adsorption energy of H2 molecules on plumbene sheets with the presence of defects, such as vacancies and Stone-Wales (SW) defects. Recent studies reveal that SW-type defects in plumbene have energy barriers approximately 10 times lower than their formation energy in graphene (9.2 eV), highlighting the importance of exploring the impacts of such defects on hydrogen storage capacity in plumbene sheets. From this investigation, it will be possible to access morphological aspects of hydrogenated plumbene structures, which would be inaccessible through experimental measurements when such defects are present. Ultimately, we expect our results to provide relevant data for the development of low-carbon technologies, contributing to advances in new energy sources.