Origin of low CO 2 selectivity on platinum in the direct ethanol fuel cell

Richard Kavanagh; Xiao Ming Cao; Wen Feng Lin; Christopher Hardacre; P. Hu

doi:10.1002/anie.201104990

Origin of low CO ₂ selectivity on platinum in the direct ethanol fuel cell

Richard Kavanagh, Xiao Ming Cao, Wen Feng Lin^*, Christopher Hardacre, P. Hu

^*Corresponding author for this work

Queen's University Belfast

Research output: Contribution to journal › Article › peer-review

Abstract

Calculated answer: First-principles calculations have been applied to calculate the energy barrier for the key step in CO formation on a Pt surface (see picture; Pt blue, Pt atoms on step edge yellow) to understand the low CO ₂ selectivity in the direct ethanol fuel cell. The presence of surface oxidant species such as O (brown bar) and OH (red bar) led to an increase of the energy barrier and thus an inhibition of the key step.

Original language	English
Pages (from-to)	1572-1575
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	51
Issue number	7
DOIs	https://doi.org/10.1002/anie.201104990
Publication status	Published - 13 Feb 2012

Keywords

density functional calculations
electrochemistry
fuel cells
heterogeneous catalysis
platinum

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1002/anie.201104990

Cite this

@article{d8c318a030234e70a2a75563f6b757cd,

title = "Origin of low CO 2 selectivity on platinum in the direct ethanol fuel cell",

abstract = "Calculated answer: First-principles calculations have been applied to calculate the energy barrier for the key step in CO formation on a Pt surface (see picture; Pt blue, Pt atoms on step edge yellow) to understand the low CO 2 selectivity in the direct ethanol fuel cell. The presence of surface oxidant species such as O (brown bar) and OH (red bar) led to an increase of the energy barrier and thus an inhibition of the key step.",

keywords = "density functional calculations, electrochemistry, fuel cells, heterogeneous catalysis, platinum",

author = "Richard Kavanagh and Cao, {Xiao Ming} and Lin, {Wen Feng} and Christopher Hardacre and P. Hu",

year = "2012",

month = feb,

day = "13",

doi = "10.1002/anie.201104990",

language = "English",

volume = "51",

pages = "1572--1575",

journal = "Angewandte Chemie - International Edition",

issn = "1433-7851",

publisher = "John Wiley & Sons Ltd",

number = "7",

}

TY - JOUR

T1 - Origin of low CO 2 selectivity on platinum in the direct ethanol fuel cell

AU - Kavanagh, Richard

AU - Cao, Xiao Ming

AU - Lin, Wen Feng

AU - Hardacre, Christopher

AU - Hu, P.

PY - 2012/2/13

Y1 - 2012/2/13

N2 - Calculated answer: First-principles calculations have been applied to calculate the energy barrier for the key step in CO formation on a Pt surface (see picture; Pt blue, Pt atoms on step edge yellow) to understand the low CO 2 selectivity in the direct ethanol fuel cell. The presence of surface oxidant species such as O (brown bar) and OH (red bar) led to an increase of the energy barrier and thus an inhibition of the key step.

AB - Calculated answer: First-principles calculations have been applied to calculate the energy barrier for the key step in CO formation on a Pt surface (see picture; Pt blue, Pt atoms on step edge yellow) to understand the low CO 2 selectivity in the direct ethanol fuel cell. The presence of surface oxidant species such as O (brown bar) and OH (red bar) led to an increase of the energy barrier and thus an inhibition of the key step.

KW - density functional calculations

KW - electrochemistry

KW - fuel cells

KW - heterogeneous catalysis

KW - platinum

UR - http://www.scopus.com/inward/record.url?scp=84857024009&partnerID=8YFLogxK

U2 - 10.1002/anie.201104990

DO - 10.1002/anie.201104990

M3 - Article

C2 - 22213572

AN - SCOPUS:84857024009

SN - 1433-7851

VL - 51

SP - 1572

EP - 1575

JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

IS - 7

ER -