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Graphene layers are stable, hard, and relatively inert. We study how tensilestress affects $\sigma$ and $\pi$ bonds and the resulting change in thechemical activity. Stress affects more strongly $\pi$ bonds that can becomechemically active and bind to adsorbed species more strongly. Upon stretch,single C bonds are activated in a geometry mixing $120^{o}$ and $90^{o}$; anintermediate state between $sp^{2}$ and $sp^{3}$ bonding. We use ab-initiodensity functional theory to study the adsorption of hydrogen on large clustersand 2D periodic models for graphene. The influence of the exchange-correlationfunctional on the adsorption energy is discussed.

Ab-initio calculation of the effect of stress on the chemical activity of graphene