Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study.
نویسندگان
چکیده
First-principles computational studies indicate that (B, N, or O)-doped graphene ribbon edges can substantially reduce the energy barrier for H2 dissociative adsorption. The low barrier is competitive with many widely used metal or metal oxide catalysts. This suggests that suitably functionalized graphene architectures are promising metal-free alternatives for low-cost catalytic processes.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 15 21 شماره
صفحات -
تاریخ انتشار 2013