H2 dissociative adsorption at the armchair edges of graphite
WA Diño, Y Miura, H Nakanishi, H Kasai… - Solid state …, 2004 - Elsevier
We investigate and discuss how hydrogen behaves at the edges of a graphite sheet, in
particular the armchair edge. Our density functional theory-based calculations results show
that, in contrast to the zigzag edge [WA Diño, H. Nakanishi, H. Kasai, T. Sugimoto, T.
Kondoe, eJ. Surf. Sci. Nanotech. 2 (2004) 77.], regardless of orientation, there is an
activation barrier hindering H2 dissociation at the armchair edges. And once they do get
dissociatively adsorbed at the armchair edges, we find that it would be extremely hard to …
particular the armchair edge. Our density functional theory-based calculations results show
that, in contrast to the zigzag edge [WA Diño, H. Nakanishi, H. Kasai, T. Sugimoto, T.
Kondoe, eJ. Surf. Sci. Nanotech. 2 (2004) 77.], regardless of orientation, there is an
activation barrier hindering H2 dissociation at the armchair edges. And once they do get
dissociatively adsorbed at the armchair edges, we find that it would be extremely hard to …
