Journal
NANOSCALE RESEARCH LETTERS
Volume 13, Issue -, Pages -Publisher
SPRINGER
DOI: 10.1186/s11671-018-2696-x
Keywords
Black phosphorene; Adsorption; Half-metal; Spintronics; CO oxidization; Catalyst
Funding
- National Natural Science Foundation of China [51731004, 51675100, 11864047]
- National Science Foundation for Young Scientists of China [11704165]
- Science Foundation of Jinling Institute of Technology [40620064]
- Science Foundation of Guizhou Science and Technology Department [QKHJZ[2015]2150]
- Science Foundation of Guizhou Provincial Education Department [QJHKYZ[2016]092]
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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 mu(B), respectively, which means that these systems are magnetic semiconductors. Adsorption of oxygen molecules on TM-phosphorene was also investigated. Interestingly, all the O-2-(TM-phosphorene) systems, except O-2-(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 O-2 molecules enables the O-2-(Fe-, Ni-, Cu-, Ir-, Rh-, Ag-, and Au-phosphorene) systems to become magnetic semiconductors, and it allowsO(2)-(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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