Like a pearl in a shell, the formic‐acid proton at the TiO2 anatase(101) surface is concealed from experiments and protected from attacks by bases. This is caused by quantum delocalization at low temperatures and molecule‐to‐surface proton shuttling at room temperature, as reported by E. Fois and co‐workers in their Communication (DOI: 10.1002/anie.201906709). Artwork: Andrea Stangoni

The case of HCOOH on (101) anatase TiO2: where is the acid proton?

Tabacchi, Gloria;Fois, Ettore
2019-01-01

Abstract

Like a pearl in a shell, the formic‐acid proton at the TiO2 anatase(101) surface is concealed from experiments and protected from attacks by bases. This is caused by quantum delocalization at low temperatures and molecule‐to‐surface proton shuttling at room temperature, as reported by E. Fois and co‐workers in their Communication (DOI: 10.1002/anie.201906709). Artwork: Andrea Stangoni
2019
Density functional calculations, Molecular dynamics, Surface chemistry, Vibrational Spectroscopy, zero point energy, Wie eine Perle in der Muschelschale wird das Ameisensäureproton auf der TiO2‐Anatase(101)‐Oberfläche vor experimentellen Messungen verborgen und vor Angriffen durch Basen geschützt. Der Grund hierfür liegt in Quantendelokalisierung bei niedrigen Temperaturen und Molekül‐zu‐Oberfläche‐Protonpendeln bei Raumtemperatur, wie E. Fois et al. in ihrer Zuschrift (DOI: 10.1002/ange.201906709) zeigen. Grafik: Andrea Stangoni
Tabacchi, Gloria; Fabbiani, Marco; Mino, Lorenzo; Martra, Gianmario; Fois, Ettore
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/2080317
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