Nanoscale Research Letters (Sep 2018)

Adsorption of Transition Metals on Black Phosphorene: a First-Principles Study

  • Yi Luo,
  • Chongdan Ren,
  • Sake Wang,
  • Shaohan Li,
  • Peigen Zhang,
  • Jin Yu,
  • Minglei Sun,
  • Zhengming Sun,
  • Wencheng Tang

DOI
https://doi.org/10.1186/s11671-018-2696-x
Journal volume & issue
Vol. 13, no. 1
pp. 1 – 9

Abstract

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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 μ B, 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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