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A DFT Study on the Adsorption of Formic Acid and Its Oxidized Intermediates on (100) Facets of Pt, Au, Monolayer and Decorated Pt@Au Surfaces

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Abstract

In this work we have systematically characterized the adsorption of formic acid, its decomposed intermediates and products on the (100) surfaces of Pt, Au, monolayer and decorated Pt@Au surfaces. The calculated thermodynamic results validate our previous experimental results that the decorated Pt@Au surface may facilitate formic acid oxidation compared with the benchmark Pt catalyst; while the monolayer Pt@Au surface is not suitable for formic acid oxidation.

Graphical Abstract

We have systematically characterized the adsorption of formic acid, its decomposed intermediates and products on the (100) surfaces of Pt, Au, monolayer and decorated Pt@Au surfaces. The calculated thermodynamic results validate our previous experimental results that the decorated Pt@Au surface may facilitate formic acid oxidation compared with the benchmark Pt catalyst; while the monolayer Pt@Au surface is not suitable for formic acid oxidation

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Acknowledgments

This work is supported by the academic research fund AcRF tier 2 (MOE2009-T2-2-024), Ministry of Education, Singapore and competitive research program (2009 NRF-CRP 001-032), National Research Foundation, Singapore. Y. L. Yu greatly thanks the valuable discussions with and supports from Dr. Ruifeng Lu, Shuhao Wen, Fan Yang and Qiang Wang.

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Authors and Affiliations

  1. Division of Chemical and Biomolecular Engineering, School of Chemical and Biomedical Engineering, Nanyang Technological University, 62 Nanyang Drive, Singapore, 637459, Singapore

    Yaolun Yu, Xin Wang & Kok Hwa Lim

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  1. Yaolun Yu
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  2. Xin Wang
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  3. Kok Hwa Lim
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Correspondence to Xin Wang or Kok Hwa Lim.

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Yu, Y., Wang, X. & Lim, K.H. A DFT Study on the Adsorption of Formic Acid and Its Oxidized Intermediates on (100) Facets of Pt, Au, Monolayer and Decorated Pt@Au Surfaces. Catal Lett 141, 1872–1882 (2011). https://doi.org/10.1007/s10562-011-0719-7

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