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Issue 11, 2017
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A free-standing platinum monolayer as an efficient and selective catalyst for the oxygen reduction reaction

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Abstract

We report a two-dimensional platinum monolayer (Pt-ML) sheet for oxygen reduction reaction (ORR) activity using first-principles calculations. Unlike previous reports of a supported hexagonal planar monolayer, the Pt-ML exhibits an orthorhombic buckled structure, where each Pt atom is coordinated with six Pt atoms. State-of-the-art calculations show that the Pt-ML is energetically, thermally, dynamically and mechanically stable and thus can be synthesized. An orbital mixing between an in-plane σ-orbital and out-of-plane π-orbital helps in stabilizing the buckling pattern. We find that the dz2 orbitals of the out-of-plane Pt atoms tilt themselves (by 30°) toward the dyz orbital of the in-plane Pt atoms to gain the maximum overlap, which in turn stabilizes the buckled structure. The potential applicability of the Pt-ML towards ORR activity has been investigated and we find that the ORR rate determining step (OH formation) is significantly improved when catalyzed by the Pt-ML compared to any other catalysts reported to date. Our potential dependent study shows that the ORR is thermodynamically favourable at 0.38 V and thus lowers the overpotential for the ORR. Besides, the Pt-ML is much more selective towards H2O formation over H2O2 formation.

Graphical abstract: A free-standing platinum monolayer as an efficient and selective catalyst for the oxygen reduction reaction

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Publication details

The article was received on 20 Jan 2017, accepted on 06 Feb 2017 and first published on 06 Feb 2017


Article type: Paper
DOI: 10.1039/C7TA00685C
Citation: J. Mater. Chem. A, 2017,5, 5303-5313
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    A free-standing platinum monolayer as an efficient and selective catalyst for the oxygen reduction reaction

    A. Mahata, P. Garg, K. S. Rawat, P. Bhauriyal and B. Pathak, J. Mater. Chem. A, 2017, 5, 5303
    DOI: 10.1039/C7TA00685C

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