title: Experimental and DFT study of thiol-stabilized Pt/CNTs catalysts.
abstract: Using a combination of experiments and density functional theory (DFT) calculations, we explored the mechanisms of the stabilization effect of the thiolized (-SH) group on the Pt/SH-CNTs catalyst. Pt particles supported on the hydroxyl functionalized CNTs (Pt/OH-CNTs) are synthesized as a baseline for comparison. Experimentally, the platinum on OH-CNTs has a stronger tendency for aggregation than that on SH-CNTs. The differences in the oxidation resistance, migration activation energy, and corrosion resistance between the Pt/SH-CNTs and Pt/OH-CNTs are calculated using DFT. The DFT calculations indicate that the -SH group enhances the oxidation resistance of the Pt cluster and CNTs and restricts Pt migration on the CNTs. DFT calculations also suggest that the enhanced stability of Pt/SH-CNTs originates from the increased interaction between Pt and SH-CNTs and the depressed d-band center of the Pt NPs. Thus, the functional groups on the CNTs used for stabilization of supported Pt NPs should provide a deposit and anchor site for Pt NPs and maintain the perfect structure of CNTs rather than destroying it.
authors.affiliation: The State Key Laboratory of Power Transmission Equipment & System Security and New Technology, School of Chemistry and Chemical Engineering, Chongqing University, Chongqing, China.
authors.forename: L
authors.initials: L
authors.lastname: Li
authors.forename: S G
authors.initials: SG
authors.lastname: Chen
authors.forename: Z D
authors.initials: ZD
authors.lastname: Wei
authors.forename: X Q
authors.initials: XQ
authors.lastname: Qi
authors.forename: M R
authors.initials: MR
authors.lastname: Xia
authors.forename: Y Q
authors.initials: YQ
authors.lastname: Wang