Electronic structure and H2S adsorption property of Pt-3 cluster decorated (8,0) SWCNT

摘要

Carbon nanotubes decorated by transition metals have accepted considerable attention because of their improved physicochemical properties. In this paper, the geometric and electronic structure of Pt-3 clustered (8, 0) semiconducting SWCNT was researched in order to obtain the most stable configuration for Pt-3-CNT and related electron distribution. Simultaneously, the adsorption performance of proposed complex toward H2S molecules were studied as well, for the purpose of comprehending the combined effect of catalytic behavior for Pt clusters and adsorbing ability for CNT. All the results are obtained in the basis of density functional theory. The calculated results indicated that the dopant of Pt-3 cluster can effectively enhance the conductivity of carbon nano-support and electron affinity. In the meanwhile, Pt-3-CNT that has good sorption upon H2S molecules is a promising sensing material to be exploited as gas sensors for detecting the presence of hydrothion. Our calculations are meaningful not only lies in illustrating the catalytic nature of Pt doped CNT, but also suggesting favorable material to design device employed for gas detection. (C) 2017 Elsevier B.V. All rights reserved.