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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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posted on 2016-05-26, 13:21 authored by Tian Sheng, Wen-Feng LinWen-Feng Lin, Shi-Gang Sun
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.

Funding

This work is supported by NSFC (21361140374, 21321062 and 21573183) and EPSRC (EP/I013229/1).

History

School

  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Chemical Engineering

Published in

Physical chemistry chemical physics : PCCP

Citation

SHENG, T., LIN, W-F. and SUN, S-G., 2016. Elucidation of the surface structure-selectivity relationship in ethanol electro-oxidation over platinum by density functional theory. Physical Chemistry Chemical Physics, 18 (23), pp.15501-15504

Publisher

© Royal Society of Chemistry

Version

  • VoR (Version of Record)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution 3.0 International (CC BY 3.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by/3.0/

Publication date

2016

Notes

This article was published by the Royal Society of Chemistry as an Open Access article. It is licensed under a Creative Commons Attribution 3.0 Unported Licence.

ISSN

1463-9076

eISSN

1463-9084

Language

  • en

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