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Atom-scale dispersed palladium in conductive Pd0.1TaS2 lattice with unique electronic structure for efficient hydrogen evolution

Abstract

Noble metal catalysts have extraordinary catalytic activity but suffer from high cost, therefore single atom catalysis attracts tremendous attention. Here, we propose atom-scale dispersed palladium (Pd) in the layered TaS2 lattice to form new compounds of PdxTaS2, whose crystal structure was resolved by powder X-ray diffractions. The electrical conductivity of metallic Pd0.1TaS2 (1.36104 S m-1) is twice larger than that of TaS2 (6.18103 S m-1). This compound applied as a new electrocatalyst for hydrogen evolution reaction (HER) exhibits excellent catalytic performance with onset overpotential of 77 mV, superior to that of other catalysts of TaS2 (295 mV) and Pd-loaded TaS2 (114 mV). The density functional theory calculations reveal that the interaction of Pd−4d and Ta−5d orbitals results in the upshift of Fermi level (TaS2 versus Pd0.1TaS2) to decrease the barrier height for HER. Furthermore, the hybridization of Pd−4d and S−3p orbitals builds up pathways along the c axis to improve the conductivity and promote HER performance. It is noted that the usage amount of Pd in Pd0.1TaS2 is only 4 wt. %, compared with 20 wt. % in commercial Pd/C catalyst, which benefits for its practical applications.

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Publication details

The article was received on 23 Jul 2017, accepted on 03 Oct 2017 and first published on 04 Oct 2017


Article type: Paper
DOI: 10.1039/C7TA06447K
Citation: J. Mater. Chem. A, 2017, Accepted Manuscript
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    Atom-scale dispersed palladium in conductive Pd0.1TaS2 lattice with unique electronic structure for efficient hydrogen evolution

    D. Wang, X. Wang, Y. Lu, C. Song, J. Pan, C. Li, M. Sui, W. Zhao and F. Q. Huang, J. Mater. Chem. A, 2017, Accepted Manuscript , DOI: 10.1039/C7TA06447K

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