Water electrolysis via hydrogen evolution reaction (HER) is a promising approach in the production of hydrogen. In spite of its unique physical and chemical properties, there are few reports about… Click to show full abstract
Water electrolysis via hydrogen evolution reaction (HER) is a promising approach in the production of hydrogen. In spite of its unique physical and chemical properties, there are few reports about black arsenic (b-As) as a catalyst for HER. Our first-principles calculations show that doping could play an important role in affecting the catalytic properties of b-As. Among different dopants studied, the O atom is most likely to be embedded into the b-As lattice. The embedded OAs atoms or clusters could tune the Fermi level, increase the binding strength of hydrogen to an appropriate level and thus significantly improving catalytic performance for HER.
               
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