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Molybdenum disulfide (MoS 2 ) is considered as a promising candidate to Pt-based catalysts. Literatures report the active centers of MoS 2 locate at its edges, while the perfect in-plane domains are not active. In this study, a simple Co Mo S precursor decomposition approach is used to synthesize Co-doped MoS 2 in-situ grown graphite paper (GP) substrate. Electrochemical analyses reveal the Co-doped MoS 2 possesses excellent electrocatalytic activity comparable to Pt. Density functional theory (DFT) calculations indicate the inert in-plane S atoms neighboring the doped Co atoms become active towards triiodide reduction, as revealed by the adsorption energies ( E ad ) of iodine atom decreasing from 0.36 eV to −0.52 eV, identical with value obtained from Pt (−0.52 eV). Due to increased active sites, highly conductive of GP, and excellent electrical connection between Co-doped MoS 2 and GP substrate, the dye-sensitized solar cell fabricated using Co-doped MoS 2 /GP as counter electrode (CE) shows higher photoelectric conversion efficiency (7.26%) than those based on MoS 2 /GP CE (6.57%) and platinized F-doped tin oxide (Pt/FTO) electrode (6.87%). [ABSTRACT FROM AUTHOR]

• The DFT method is used to predict the complexing ability of GLY, PT and HEDP. • In the absence of H 2 O 2 , GLY has the strongest complexing capability. • In the presence of H 2 O 2 , HEDP has the strongest complexing capability. • PT is identified as the best candidate complexing agent for Co barrier CMP. Glycine (GLY), potassium tartrate (PT), and hydroxyethylidene diphosphonic acid (HEDP) have been used as effective complexing agents for chemical mechanical polishing (CMP) of a cobalt (Co) barrier layer, but the most suitable of these three complexing agents is still unclear. In this paper, the density functional theory (DFT) method is employed to predict the complexing capability of the three complexing agents to Co ions. The prediction results show that the complexing capability of the three complexing agents is in the order of: HEDP > GLY > PT. Then, electrochemical experiments, static corrosion tests, UV-Vis spectra, and XPS analysis successfully prove the effectiveness of the DFT method for molecular activity prediction. The experimental results show that regardless of the presence or absence of H 2 O 2 , PT has the weakest complexing capability, which results in sufficient Co removal rate without causing unnecessary Co dissolution. In addition, the complexation capability of HEDP is stronger than that of GLY when the oxidation of the Co surface is not a limiting factor. [Display omitted] [ABSTRACT FROM AUTHOR]