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Issue 33, 2011
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Towards the computational modelling of polyoxoanions on metal surfaces: IR spectrum characterisation of [SiW12O40]4 on Ag(111)

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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.

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

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Article information


Submitted
19 Nov 2010
Accepted
09 Jun 2011
First published
11 Jul 2011

Phys. Chem. Chem. Phys., 2011,13, 15143-15147
Article type
Paper

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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