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Adsorption of Transition Metals on Black Phosphorene: a First-Principles Study
Yi Luo1, Chongdan Ren2, Sake Wang3
1Jiangsu Key Laboratory of Advanced Metallic Materials, School of Materials Science and Engineering, Southeast University, Nanjing, 211189, Jiangsu, People's Republic of China.
Abstract:
Black phosphorene is a novel two-dimensional material which has unique properties and wide applications. Using first-principles calculations, we investigated the adsorption behavior of 12 different transition metals (TMs; Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) on phosphorene. Our results showed that all of the adsorption systems have a large binding energy. The Fe-, Co-, and Au-phosphorene systems display magnetic states with magnetic moments of 2, 1, and 0.96 μB, respectively, which means that these systems are magnetic semiconductors. Adsorption of oxygen molecules on TM-phosphorene was also investigated. Interestingly, all the O2-(TM-phosphorene) systems, except O2-(Pd-phosphorene), can elongate the O-O bond, which is critical to their application as catalysts in the oxidation of CO. We also found that the adsorption of O2 molecules enables the O2-(Fe-, Ni-, Cu-, Ir-, Rh-, Ag-, and Au-phosphorene) systems to become magnetic semiconductors, and it allows O2-(Co-phosphorene) to display half-metallic state. Our results are expected to have important implications for phosphorene-based catalysis and spintronics.
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