Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4− on Ag(111)

Xavier Aparicio-Anglès; Anna Clotet; Carles Bo; Josep M. Poblet

doi:10.1039/C0CP02602F

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Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW₁₂O₄₀]⁴⁻ on Ag(111)†

Xavier Aparicio-Anglès,^a Anna Clotet,*^a Carles Bo^ab and Josep M. Poblet*^a

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* Corresponding authors

^a Departament de Química Física i Inorgànica, Universitat Rovira I Virgili, C/Marcel·lí Domingo s/n, 43007 Tarragona, Spain
E-mail: anna.clotet@urv.cat, josepmaria.poblet@urv.cat
Fax: +34 977 559563
Tel: +34 977 559569

^b Institut Català d'Investigació Química (ICIQ), Av/Països Catalans 16, 43007 Tarragona, Spain
E-mail: cbo@iciq.es
Fax: +34 977 920236
Tel: +34 977 920201

Abstract

The adsorption of a polyoxometalate (POM) on a metal surface has been studied by means of a periodic plane wave DFT based method for the first time. In particular, we have analysed the most favourable adsorption sites of anion [SiW₁₂O₄₀]⁴⁻ on the Ag(111) surface and computed the infrared spectrum. Despite the intrinsic complexity of the system we have been able to fairly reproduce the observed IR spectrum and unambiguously discern the signal corresponding to W–O–Ag symmetric stretching, which appears at around 800 cm⁻¹.

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Article information

DOI: https://doi.org/10.1039/C0CP02602F
Article type: Paper
Submitted: 19 Nov 2010
Accepted: 09 Jun 2011
First published: 11 Jul 2011

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Phys. Chem. Chem. Phys., 2011,13, 15143-15147

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Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW₁₂O₄₀]⁴⁻ on Ag(111)

X. Aparicio-Anglès, A. Clotet, C. Bo and J. M. Poblet, Phys. Chem. Chem. Phys., 2011, 13, 15143 DOI: 10.1039/C0CP02602F

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