Monoxide carbon frequency shift as a tool for the characterization of TiO2 surfaces: Insights from first principles spectroscopy
The adsorption and vibrational frequency of CO on defective and undefective titanium dioxide surfaces is examined applying first-principles molecular dynamics simulations. In particular, the vibrational frequencies are obtained beyond the harmonic approximation, through the time correlation function...
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| Autores principales: | , |
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v138_n12_p_Lustemberg |
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