%0 Online Multimedia %A tabacchi, gloria %D 2019 %T The case of formic acid on anatase TiO2(101): where is the acid proton? %U https://figshare.com/articles/media/The_case_of_formic_acid_on_anatase_TiO2_101_where_is_the_acid_proton_/9206483 %R 10.6084/m9.figshare.9206483.v1 %2 https://ndownloader.figshare.com/files/16772096 %K formic acid %K surface chemistry %K Quantum Delocalization %K Zero Point Energy %K Vibrational Spectroscopy %K computational models %K modeling and simulations %K First principles molecular dynamics %K density functional calculations %K #compchem %K titanium Dioxide %K TiO2 %K IRRAS %K anatase TiO 2 %K Computational Chemistry %K Colloid and Surface Chemistry %K Chemical Sciences not elsewhere classified %K Theoretical and Computational Chemistry not elsewhere classified %K Quantum Chemistry %K Physical Chemistry of Materials %X 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

Published in:
https://onlinelibrary.wiley.com/doi/abs/10.1002/anie.201906709

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:
https://chemrxiv.org/articles/Quantum_vs_Thermal_Effects_in_Formic_Acid_Adsorption_on_101_TiO2_Anatase_Surfaces/7797719
%I figshare