Carbon nanostructures for hydrogen storage: computational studies

Author(s)

Tatiana Mello da Costa Faro

• Document type: Doctoral Thesis
• Press: Campinas, SP.
• Institution: Universidade Estadual de Campinas (UNICAMP). Instituto de Química
• Defense date: 2015-01-28

Examining board members

Munir Salomão Skaf; Milton Taidi Sonoda; Diego Enry Barreto Gomes; Rogério Custodio; René Alfonso Nome Silva

• Advisor: Munir Salomão Skaf; Vitor Rafael Coluci

Abstract

Presently, the world economy depends on the use of fossil fuels to generate energy. This model presents serious environmental problems, since petroleum is a non-renewable and very pollutant material. Hydrogen gas presents itself as a promising alternative to substitute the fuels currently used due to a few positive characteristics: it is non-toxic, possesses a high gravimetric energetic density and only generates water as a combustion byproduct. In spite of all these advantages, hydrogen still isn't used commercially in a large scale. The biggest technological drawback for hydrogen to substitute fossil fuels is in its storage. There are many proposed ways to store hydrogen, such as tanks containing highly pressurized or liquid hydrogen, or solid systems that allow its adsorption. However, no system built up to the date had been able to store hydrogen as cheap, safe and efficiently as necessary. Carbon nanostructures are seen as a good alternative to build hydrogen storage devices based on physisorption. Carbon nanoscrolls, formed by graphene sheets scrolled in a papirus-like shape, are considered as particularly promising adsorption materials, since they possess a high surface area, open edges and easily controllable interlayer distances. In the first step of this work, we made Molecular Dynamics (MD) simulations to study the dynamics and the stability of several nanoscrolls as a function of their structural parameters. Subsequently, we used the Grand-Canonical Monte Carlo (GCMC) method to study the hydrogen adsorption process in selected nanoscrolls, as to characterize the adsorbed phases quantitatively and qualitatively (AU)

• FAPESP's process: 10/20429-3 - Carbon nanostructured materials for hydrogen storage: Computational studies
• Grantee: Tatiana Mello da Costa Faro
• Support Opportunities: Scholarships in Brazil - Doctorate