Cyanide-modified Pt(111): structure, stability and hydrogen adsorption

Maria Escudero-Escribano; German J. Soldano; Paola Quaino; Martin E. Zoloff Michoff; Ezequiel P. M. Leiva; Wolfgang Schmickler; Angel Cuesta

doi:10.1016/j.electacta.2012.02.062

Cyanide-modified Pt(111): structure, stability and hydrogen adsorption

Maria Escudero-Escribano, German J. Soldano, Paola Quaino, Martin E. Zoloff Michoff, Ezequiel P. M. Leiva, Wolfgang Schmickler, Angel Cuesta

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Abstract

Cyanide-modified Pt(1 1 1) surfaces have been recently used to study atomic-ensemble effects in electrocatalysis. These studies have been based on the assumption that cyanide acts as a third body, blocking some surface sites but leaving the electronic properties of the surrounding ones unaltered, although this is in apparent contradiction with the observation of a positive shift of 0.2 V in the onset of hydrogen adsorption on cyanide-modified Pt(1 1 1) electrodes, as compared with clean Pt(1 1 1). We have performed theoretical calculations in order to provide support to this assumption and explain the positive shift in the onset of hydrogen adsorption, which is shown to be due to the formation of CNHad.

Original language	English
Pages (from-to)	524-533
Number of pages	10
Journal	Electrochimica Acta
Volume	82
Early online date	28 Feb 2012
DOIs	https://doi.org/10.1016/j.electacta.2012.02.062
Publication status	Published - 1 Nov 2012

Bibliographical note

A.C. acknowledges the support of the DGI (Spanish Ministry of Science and Innovation) through Project CTQ2009-07017. W.S. acknowledges financial support by the Deutsche Forschungsgemeinschaft under Schm 344/40-1, Schm 344/34-1.2 and FOR 1376. W.S. and P.Q. thank DFG-CONICET International Cooperation and CONICET for continued support. E.P.M.L. and M.Z.-M. wish to acknowledge CONICET PIP: 112-200801-000983, Secyt UNC, Program BID (PICT 2006N 946), and PME: 2006-01581 for financial support. P.Q. acknowledges PICT 0737-2008. A generous grant of computing time from the Baden-Wuerttemberg grid is gratefully acknowledged. M.E.-E. acknowledges an FPI fellowship from the Spanish Ministry of Science and Innovation and an accommodation grant at the Residencia de Estudiantes from the Madrid City Council.

Keywords

cyanide-modified Pt(1 1 1)
DFT
hydrogen adsorption

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Accepted Manuscript
NOTICE: this is the author’s version of a work that was accepted for publication in Electrochimica Acta. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published IN ELECTROCHIMICA ACTA, VOL 82, (2012) DOI: 10.1016/j.electacta.2012.02.062
Accepted author manuscript, 778 KBLicence: CC BY-NC-ND

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title = "Cyanide-modified Pt(111): structure, stability and hydrogen adsorption",

abstract = "Cyanide-modified Pt(1 1 1) surfaces have been recently used to study atomic-ensemble effects in electrocatalysis. These studies have been based on the assumption that cyanide acts as a third body, blocking some surface sites but leaving the electronic properties of the surrounding ones unaltered, although this is in apparent contradiction with the observation of a positive shift of 0.2 V in the onset of hydrogen adsorption on cyanide-modified Pt(1 1 1) electrodes, as compared with clean Pt(1 1 1). We have performed theoretical calculations in order to provide support to this assumption and explain the positive shift in the onset of hydrogen adsorption, which is shown to be due to the formation of CNHad.",

keywords = "cyanide-modified Pt(1 1 1), DFT, hydrogen adsorption",

author = "Maria Escudero-Escribano and Soldano, {German J.} and Paola Quaino and {Zoloff Michoff}, {Martin E.} and Leiva, {Ezequiel P. M.} and Wolfgang Schmickler and Angel Cuesta",

note = "A.C. acknowledges the support of the DGI (Spanish Ministry of Science and Innovation) through Project CTQ2009-07017. W.S. acknowledges financial support by the Deutsche Forschungsgemeinschaft under Schm 344/40-1, Schm 344/34-1.2 and FOR 1376. W.S. and P.Q. thank DFG-CONICET International Cooperation and CONICET for continued support. E.P.M.L. and M.Z.-M. wish to acknowledge CONICET PIP: 112-200801-000983, Secyt UNC, Program BID (PICT 2006N 946), and PME: 2006-01581 for financial support. P.Q. acknowledges PICT 0737-2008. A generous grant of computing time from the Baden-Wuerttemberg grid is gratefully acknowledged. M.E.-E. acknowledges an FPI fellowship from the Spanish Ministry of Science and Innovation and an accommodation grant at the Residencia de Estudiantes from the Madrid City Council.",

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doi = "10.1016/j.electacta.2012.02.062",

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T2 - structure, stability and hydrogen adsorption

AU - Escudero-Escribano, Maria

AU - Soldano, German J.

AU - Quaino, Paola

AU - Zoloff Michoff, Martin E.

AU - Leiva, Ezequiel P. M.

AU - Schmickler, Wolfgang

AU - Cuesta, Angel

N1 - A.C. acknowledges the support of the DGI (Spanish Ministry of Science and Innovation) through Project CTQ2009-07017. W.S. acknowledges financial support by the Deutsche Forschungsgemeinschaft under Schm 344/40-1, Schm 344/34-1.2 and FOR 1376. W.S. and P.Q. thank DFG-CONICET International Cooperation and CONICET for continued support. E.P.M.L. and M.Z.-M. wish to acknowledge CONICET PIP: 112-200801-000983, Secyt UNC, Program BID (PICT 2006N 946), and PME: 2006-01581 for financial support. P.Q. acknowledges PICT 0737-2008. A generous grant of computing time from the Baden-Wuerttemberg grid is gratefully acknowledged. M.E.-E. acknowledges an FPI fellowship from the Spanish Ministry of Science and Innovation and an accommodation grant at the Residencia de Estudiantes from the Madrid City Council.

PY - 2012/11/1

Y1 - 2012/11/1

N2 - Cyanide-modified Pt(1 1 1) surfaces have been recently used to study atomic-ensemble effects in electrocatalysis. These studies have been based on the assumption that cyanide acts as a third body, blocking some surface sites but leaving the electronic properties of the surrounding ones unaltered, although this is in apparent contradiction with the observation of a positive shift of 0.2 V in the onset of hydrogen adsorption on cyanide-modified Pt(1 1 1) electrodes, as compared with clean Pt(1 1 1). We have performed theoretical calculations in order to provide support to this assumption and explain the positive shift in the onset of hydrogen adsorption, which is shown to be due to the formation of CNHad.

AB - Cyanide-modified Pt(1 1 1) surfaces have been recently used to study atomic-ensemble effects in electrocatalysis. These studies have been based on the assumption that cyanide acts as a third body, blocking some surface sites but leaving the electronic properties of the surrounding ones unaltered, although this is in apparent contradiction with the observation of a positive shift of 0.2 V in the onset of hydrogen adsorption on cyanide-modified Pt(1 1 1) electrodes, as compared with clean Pt(1 1 1). We have performed theoretical calculations in order to provide support to this assumption and explain the positive shift in the onset of hydrogen adsorption, which is shown to be due to the formation of CNHad.

KW - cyanide-modified Pt(1 1 1)

KW - DFT

KW - hydrogen adsorption

U2 - 10.1016/j.electacta.2012.02.062

DO - 10.1016/j.electacta.2012.02.062

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VL - 82

SP - 524

EP - 533

JO - Electrochimica Acta

JF - Electrochimica Acta

ER -

Cyanide-modified Pt(111): structure, stability and hydrogen adsorption

Abstract

Bibliographical note

Keywords

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