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The initial (panel a) and final (panel b) structures for a molecule dissociative adsorption on graphene. In this figure we show a supercell where the gray and white balls are carbon and hydrogen atoms, respectively. The direction of the electric field is indicated by the arrow.
The reaction pathway of a molecule that undergoes a dissociative adsorption on graphene for different electric field. IS, TS, FS, and 1 and 2 represent initial structure, transition structure, final structure, and energy minimum states 1 and 2, respectively. Their atomic structures are given by the inserts. The energy of FS is taken to be zero. The unit of , , and are atomic unit and electron volt, respectively, where is the energy barrier and is the reaction energy.
PDOS of the hydrogen and the carbon atoms which are bound with hydrogen in the presence of different electric fields. The black (dark) and blue (light) curves are the PDOS of the orbit of the two C atoms and the two H atoms at the TSs. The vertical lines indicate the Fermi level.
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