Abstract
In this work, we investigated the electrical properties of Pt nanoclusters decorated MoSe2 monolayer by DFT calculation. The binding mechanism and electron characteristics of different Pt clusters (Pt4, Pt13, and Pt15) on MoSe2 surface were analyzed. By comparing the Pt clusters of different sizes, we believe that Pt clusters will not have a large binding size on MoSe2 surface due to the poor wettability brought by their high cohesion. For Pt15 and Pt13 clusters, the average binding energy of single Pt atom involved in Pt-Se bonding is −2.22 and −2.36 eV, respectively. In addition, an oversized Pt cluster may result in an antibonding orbit closer to the Fermi level. In terms of binding mechanism, the Se-4p and Pt-5d orbits bond at lower energy level of Se-4p, rather than directly with high-energy level Se-4p orbit. Pt13-MoSe2 also showed a good adsorption effect on C2H2 and made it become sp2 hybridized. The adsorption energy is −2.69 eV. The Pt13-MoSe2 may be a potential candidate for the hydrogenation of C2H2.
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