Role of defects on the catalytic property of 2D black arsenic for hydrogen evolution reaction

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.