Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites

Barry P. Mant; Gian Giacomo Asara; James A. Anderson; Narcis Homs; Pilar Ramírez De La Piscina; Sònia Rodríguez; Josep M. Ricart; Francesc Illas

doi:10.1016/j.susc.2013.03.005

Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites

Barry P. Mant, Gian Giacomo Asara, James A. Anderson, Narcis Homs, Pilar Ramírez De La Piscina, Sònia Rodríguez, Josep M. Ricart, Francesc Illas^*

^*Corresponding author for this work

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

5 Citations (Scopus)

Abstract

The adsorption of CO at regular and defect sites of the TiC surface has been studied by means of density functional theory (DFT) based calculations and temperature programmed desorption experiments (TPD) using TiC nanopowders as substrate whose structure and morphology have been characterized by X-ray diffraction and both scanning and transmission electron microscopy. The results obtained confirm previous work indicating that the nature of CO adsorption is strongly dependent on surface coverage due to the distortion of the surface induced by the adsorbate and also allows one to resolve an apparent anomaly between theory and experiment. Calculations and TPD experiments show that CO adsorption strength at regular sites is rather large with an adsorption energy of about - 1.60 eV which is consistent with a main desorption peak at ~ 500 K. Adsorption at low coordinated sites is even stronger and in agreement with desorption experiments indicating that CO continues to desorb at temperatures as high as 600 K.

Original language	English
Pages (from-to)	63-73
Number of pages	11
Journal	Surface Science
Volume	613
Early online date	16 Mar 2013
DOIs	https://doi.org/10.1016/j.susc.2013.03.005
Publication status	Published - Jul 2013

Bibliographical note

The authors are indebted to Prof. Piefranco Demontis, Dr. Federico G. Pazzona and M.Sc. Andrea Gabrieli of the Università degli Studi di Sassari for the fruitful discussions on the kinetic Monte Carlo methods. BM thanks the Erasmus programme for financing his stay at the Universitat de Barcelona, GGA thanks Universitat Rovira i Virgili for supporting his pre-doctoral research and FI acknowledges support received through the “2009 ICREA Academia” prize for excellence in research. Financial support has been provided by the Spanish MICINN/MINECO (grants FIS2008-02238, CTQ2008-06549-C02-01, Consolider Ingenio2010, Multicat CSD2009-00050 and MAT2011-23775) and in part by Generalitat de Catalunya (grants 2009SGR1041, 2009SGR00462, 2009SGR-0674 and XRQTC). Calculations were carried out, in part, at the CESCA and BCS supercomputer centres.

Keywords

CO
DFT
Low coordinated sites
TiC

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Cite this

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title = "Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites",

abstract = "The adsorption of CO at regular and defect sites of the TiC surface has been studied by means of density functional theory (DFT) based calculations and temperature programmed desorption experiments (TPD) using TiC nanopowders as substrate whose structure and morphology have been characterized by X-ray diffraction and both scanning and transmission electron microscopy. The results obtained confirm previous work indicating that the nature of CO adsorption is strongly dependent on surface coverage due to the distortion of the surface induced by the adsorbate and also allows one to resolve an apparent anomaly between theory and experiment. Calculations and TPD experiments show that CO adsorption strength at regular sites is rather large with an adsorption energy of about - 1.60 eV which is consistent with a main desorption peak at ~ 500 K. Adsorption at low coordinated sites is even stronger and in agreement with desorption experiments indicating that CO continues to desorb at temperatures as high as 600 K.",

keywords = "CO, DFT, Low coordinated sites, TiC",

author = "Mant, {Barry P.} and Asara, {Gian Giacomo} and Anderson, {James A.} and Narcis Homs and {Ram{\'i}rez De La Piscina}, Pilar and S{\`o}nia Rodr{\'i}guez and Ricart, {Josep M.} and Francesc Illas",

note = "The authors are indebted to Prof. Piefranco Demontis, Dr. Federico G. Pazzona and M.Sc. Andrea Gabrieli of the Universit{\`a} degli Studi di Sassari for the fruitful discussions on the kinetic Monte Carlo methods. BM thanks the Erasmus programme for financing his stay at the Universitat de Barcelona, GGA thanks Universitat Rovira i Virgili for supporting his pre-doctoral research and FI acknowledges support received through the “2009 ICREA Academia” prize for excellence in research. Financial support has been provided by the Spanish MICINN/MINECO (grants FIS2008-02238, CTQ2008-06549-C02-01, Consolider Ingenio2010, Multicat CSD2009-00050 and MAT2011-23775) and in part by Generalitat de Catalunya (grants 2009SGR1041, 2009SGR00462, 2009SGR-0674 and XRQTC). Calculations were carried out, in part, at the CESCA and BCS supercomputer centres.",

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doi = "10.1016/j.susc.2013.03.005",

language = "English",

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pages = "63--73",

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T1 - Theoretical and experimental study of the interaction of CO on TiC surfaces

T2 - Regular versus low coordinated sites

AU - Mant, Barry P.

AU - Asara, Gian Giacomo

AU - Anderson, James A.

AU - Homs, Narcis

AU - Ramírez De La Piscina, Pilar

AU - Rodríguez, Sònia

AU - Ricart, Josep M.

AU - Illas, Francesc

N1 - The authors are indebted to Prof. Piefranco Demontis, Dr. Federico G. Pazzona and M.Sc. Andrea Gabrieli of the Università degli Studi di Sassari for the fruitful discussions on the kinetic Monte Carlo methods. BM thanks the Erasmus programme for financing his stay at the Universitat de Barcelona, GGA thanks Universitat Rovira i Virgili for supporting his pre-doctoral research and FI acknowledges support received through the “2009 ICREA Academia” prize for excellence in research. Financial support has been provided by the Spanish MICINN/MINECO (grants FIS2008-02238, CTQ2008-06549-C02-01, Consolider Ingenio2010, Multicat CSD2009-00050 and MAT2011-23775) and in part by Generalitat de Catalunya (grants 2009SGR1041, 2009SGR00462, 2009SGR-0674 and XRQTC). Calculations were carried out, in part, at the CESCA and BCS supercomputer centres.

PY - 2013/7

Y1 - 2013/7

N2 - The adsorption of CO at regular and defect sites of the TiC surface has been studied by means of density functional theory (DFT) based calculations and temperature programmed desorption experiments (TPD) using TiC nanopowders as substrate whose structure and morphology have been characterized by X-ray diffraction and both scanning and transmission electron microscopy. The results obtained confirm previous work indicating that the nature of CO adsorption is strongly dependent on surface coverage due to the distortion of the surface induced by the adsorbate and also allows one to resolve an apparent anomaly between theory and experiment. Calculations and TPD experiments show that CO adsorption strength at regular sites is rather large with an adsorption energy of about - 1.60 eV which is consistent with a main desorption peak at ~ 500 K. Adsorption at low coordinated sites is even stronger and in agreement with desorption experiments indicating that CO continues to desorb at temperatures as high as 600 K.

AB - The adsorption of CO at regular and defect sites of the TiC surface has been studied by means of density functional theory (DFT) based calculations and temperature programmed desorption experiments (TPD) using TiC nanopowders as substrate whose structure and morphology have been characterized by X-ray diffraction and both scanning and transmission electron microscopy. The results obtained confirm previous work indicating that the nature of CO adsorption is strongly dependent on surface coverage due to the distortion of the surface induced by the adsorbate and also allows one to resolve an apparent anomaly between theory and experiment. Calculations and TPD experiments show that CO adsorption strength at regular sites is rather large with an adsorption energy of about - 1.60 eV which is consistent with a main desorption peak at ~ 500 K. Adsorption at low coordinated sites is even stronger and in agreement with desorption experiments indicating that CO continues to desorb at temperatures as high as 600 K.

KW - CO

KW - DFT

KW - Low coordinated sites

KW - TiC

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DO - 10.1016/j.susc.2013.03.005

M3 - Article

AN - SCOPUS:84876782222

SN - 0039-6028

VL - 613

SP - 63

EP - 73

JO - Surface Science

JF - Surface Science

ER -

Theoretical and experimental study of the interaction of CO on TiC surfaces: Regular versus low coordinated sites

Abstract

Bibliographical note

Keywords

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