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Carbon nanostructured materials for hydrogen storage: Computational studies

Grant number: 10/20429-3
Support Opportunities:Scholarships in Brazil - Doctorate
Effective date (Start): March 01, 2011
Effective date (End): July 31, 2014
Field of knowledge:Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
Principal Investigator:Munir Salomao Skaf
Grantee:Tatiana Mello da Costa Faro
Host Institution: Instituto de Química (IQ). Universidade Estadual de Campinas (UNICAMP). Campinas , SP, Brazil


With this project, we intend to investigate the hydrogen storage process in carbon nanoscrolls, i.e., graphite sheets rolled up in the shape os a spiral. Hydrogen has attracted a great deal of attention in the last years because it is considered a possible solution to the world's energetic issues. It would be an ideal synthetic fuel because of its low weight, its high abundance and the fact that the residual product of its burning process (water) does not pollute the environment. However, the promise of hydrogen as an energy source for batteries and fuel cells has been limited mainly by the difficulties in the hydrogen storage. Among the problems that need to be solved in order to make hydrogen usage possible in a large scale, the most important one is how to store hydrogen in a safe, fast and cheap way. The solution to this problem may be associated with the investigation of the possible aplications of nanoscopic systems. Regarded as a potential hydrogen storage material, carbon nanoscrolls have a big superficial area (internal and external) accessible to hydrogen molecules because of the fact that they possess open edges, unlike carbon nanotubes. This peculiarity makes nanoscrolls more interesting than the conventional nanotubes for the storage of gases. We will investigate the stability and the structural and dynamical properties of multi-layered nanoscrolls, and afterwards we will determine its hydrogen storage capacity. We also intend to study the influence of intercalators and dopants in this process. For this, we will use molecular dynamics simulations and possibily first principle calculations and Monte Carlo simulations.

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Academic Publications
(References retrieved automatically from State of São Paulo Research Institutions)
FARO, Tatiana Mello da Costa. Carbon nanostructures for hydrogen storage: computational studies. 2015. Doctoral Thesis - Universidade Estadual de Campinas (UNICAMP). Instituto de Química Campinas, SP.

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