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

Yaolun Yu; Xin Wang; Kok Hwa Lim

doi:10.1007/s10562-011-0719-7

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

Yaolun Yu
, Xin Wang
, Kok Hwa Lim

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

25 Citations (Scopus)

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[Figure not available: see fulltext.] © 2011 Springer Science+Business Media, LLC.

Original language	English
Pages (from-to)	1872-1882
Journal	Catalysis Letters
Volume	141
Issue number	12
DOIs	https://doi.org/10.1007/s10562-011-0719-7
Publication status	Published - Dec 2011
Externally published	Yes

Bibliographical note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

Funding

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.

Research Keywords

Adsorption
Decorated
DFT
Formic acid
Monolayer
Pt
Au

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title = "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",

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[Figure not available: see fulltext.] {\textcopyright} 2011 Springer Science+Business Media, LLC.",

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doi = "10.1007/s10562-011-0719-7",

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AU - Yu, Yaolun

AU - Wang, Xin

AU - Lim, Kok Hwa

N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].

PY - 2011/12

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N2 - 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[Figure not available: see fulltext.] © 2011 Springer Science+Business Media, LLC.

AB - 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[Figure not available: see fulltext.] © 2011 Springer Science+Business Media, LLC.

KW - Adsorption

KW - Decorated

KW - DFT

KW - Formic acid

KW - Monolayer

KW - Pt

KW - Au

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DO - 10.1007/s10562-011-0719-7

M3 - RGC 21 - Publication in refereed journal

SN - 1011-372X

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EP - 1882

JO - Catalysis Letters

JF - Catalysis Letters

IS - 12

ER -

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

Abstract

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Research Keywords

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