Movie_100_7.gif (12.12 MB)
The case of formic acid on anatase TiO2(101): where is the acid proton?
Movie showing the fast proton shuttling between adsorbed formic acid and a surface oxygen atom of the anatase (101) TiO2 surface. This process occurs at room temperature at the femtosecond time scale.
By:
Gloria Tabacchi Marco Fabbiani Lorenzo Mino Gianmario Martra Ettore Fois
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Shared link to the published version of the paper, via Wiley Content Sharing:
https://onlinelibrary-wiley-com.insubria.idm.oclc.org/share/W72SDYPYXFGJIXAT9QUF?target=10.1002/anie.201906709
Preprint:
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Uninsubria FAR2017
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Keywords
formic acidsurface chemistryQuantum DelocalizationZero Point EnergyVibrational Spectroscopycomputational modelsmodeling and simulationsFirst principles molecular dynamicsdensity functional calculations#compchemtitanium DioxideTiO2IRRASanatase TiO 2Computational ChemistryColloid and Surface ChemistryChemical Sciences not elsewhere classifiedTheoretical and Computational Chemistry not elsewhere classifiedQuantum ChemistryPhysical Chemistry of Materials
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