Elucidation of the surface structure–selectivity relationship in ethanol electro-oxidation over platinum by density functional theory

Tian Sheng; Wen-Feng Lin; Shi-Gang Sun

doi:10.1039/C6CP02484J

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Elucidation of the surface structure–selectivity relationship in ethanol electro-oxidation over platinum by density functional theory†

Tian Sheng,*^a Wen-Feng Lin^b and Shi-Gang Sun*^a

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* Corresponding authors

^a Collaborative Innovation Centre of Chemistry for Energy Materials, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, China
E-mail: tsheng@xmu.edu.cn, sgsun@xmu.edu.cn

^b Department of Chemical Engineering, Loughborough University, Loughborough, Leicestershire, UK

Abstract

We have successfully built a general framework to comprehend the structure–selectivity relationship in ethanol electrooxidation on platinum by density functional theory calculations. Based on the reaction mechanisms on three basal planes and five stepped surfaces, it was found that only (110) and n(111) × (110) sites can enhance CO₂ selectivity but other non-selective step sites are more beneficial to activity.

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Article information

DOI: https://doi.org/10.1039/C6CP02484J
Article type: Communication
Submitted: 14 Apr 2016
Accepted: 05 May 2016
First published: 06 May 2016
This article is Open Access

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Phys. Chem. Chem. Phys., 2016,18, 15501-15504

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Elucidation of the surface structure–selectivity relationship in ethanol electro-oxidation over platinum by density functional theory

T. Sheng, W. Lin and S. Sun, Phys. Chem. Chem. Phys., 2016, 18, 15501 DOI: 10.1039/C6CP02484J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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Physical Chemistry Chemical Physics

Elucidation of the surface structure–selectivity relationship in ethanol electro-oxidation over platinum by density functional theory†

Abstract

Supplementary files

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Elucidation of the surface structure–selectivity relationship in ethanol electro-oxidation over platinum by density functional theory

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