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Hydrogen adsorption on boron doped graphene: an ab initio study
R H Miwa1, T B Martins, A Fazzio
1Instituto de Física, Universidade Federal de Uberlândia, Caixa Postal 593, 38400-902, Uberlândia, MG, Brazil.
Nanotechnology
|August 10, 2011
Summary
Boron doping alters graphene
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Graphene's electronic and structural properties are crucial for its applications.
- Doping graphene can modify its characteristics for tailored functionalities.
- Understanding hydrogen adsorption on doped graphene is key for storage and catalysis.
Purpose of the Study:
- To investigate the electronic and structural impacts of boron doping in graphene.
- To examine the chemisorption of hydrogen adatoms on boron-doped graphene.
- To determine the most stable configuration of boron atoms in graphene.
Main Methods:
- Ab initio total energy calculations were employed.
- Simulated scanning tunneling microscopy (STM) images were generated.
- Binding energies of hydrogen adatoms were computed.
Main Results:
- Boron doping causes localized structural deformations and increases electronic density of states near the Fermi level.
- The B1-B2 configuration (two boron atoms on opposite sites of the same hexagonal ring) is the most energetically stable for boron doping (~2.4%).
- Carbon-hydrogen bonds strengthen near boron sites, promoting hydrogen dimer formation and clustering, tunable by boron concentration.
Conclusions:
- Boron doping significantly influences graphene's electronic structure and stability.
- The B1-B2 configuration is identified as the most stable for substitutional boron in graphene.
- Hydrogen clustering on graphene can be controlled by adjusting the boron doping concentration.
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