scholarly journals The Case of Formic Acid on Anatase TiO 2 (101): Where is the Acid Proton?

2019 ◽  
Vol 58 (36) ◽  
pp. 12431-12434 ◽  
Author(s):  
Gloria Tabacchi ◽  
Marco Fabbiani ◽  
Lorenzo Mino ◽  
Gianmario Martra ◽  
Ettore Fois
Keyword(s):  
Formic Acid ◽  
Acid Proton

scholarly journals The Case of Formic Acid on Anatase TiO 2 (101): Where is the Acid Proton?

2019 ◽  
Vol 131 (36) ◽  
pp. 12561-12564 ◽  
Author(s):  
Gloria Tabacchi ◽  
Marco Fabbiani ◽  
Lorenzo Mino ◽  
Gianmario Martra ◽  
Ettore Fois
Keyword(s):  
Formic Acid ◽  
Acid Proton

scholarly journals Cover Picture: The Case of Formic Acid on Anatase TiO 2 (101): Where is the Acid Proton? (Angew. Chem. Int. Ed. 36/2019)

2019 ◽  
Vol 58 (36) ◽  
pp. 12307-12307
Author(s):  
Gloria Tabacchi ◽  
Marco Fabbiani ◽  
Lorenzo Mino ◽  
Gianmario Martra ◽  
Ettore Fois
Keyword(s):  
Formic Acid ◽  
Acid Proton

Quantum vs Thermal Effects in Formic Acid Adsorption on (101) TiO2 Anatase Surfaces

2019 ◽  
Author(s):  
gloria tabacchi ◽  
Ettore Fois ◽  
Marco Fabbiani ◽  
Lorenzo Mino ◽  
Gianmario Martra
Keyword(s):  
Free Energy ◽  
Formic Acid ◽  
Thermal Effects ◽  
Free Energy Barrier ◽  
Protecting Group ◽  
Tio2 Anatase ◽  
Acid Proton ◽  
Titania Surface ◽  
Delocalization Effects ◽  
Open Issues

<p>Carboxylic acids adsorption on anatase TiO<sub>2</sub> is a key process in circular economy and sustainability. Yet, in spite of several decades of investigations, its intimate working mechanisms still remain elusive. In particular, the behavior of the acid proton and its localization – either on the molecule or on the surface – are still open issues. By modeling the adsorption of formic acid on top of regular (101) anatase TiO<sub>2</sub> surfaces, we found that, in the 0 K limit, the acid proton is shared between a carboxylic oxygen and a surface oxygen. In this regime, the proton behavior is mainly governed by quantum delocalization effects in a single potential well. Nonetheless, as temperature is raised to room conditions, simulations evidenced a rapid “classical” shuttling of the proton due to the onset of a two-wells free energy profile separated by a free energy barrier of the order of <i>kT</i>. This picture, supported by the agreement between simulated and experimental IR spectra, shows that the titania surface acts like a protecting group for the carboxylic acid functionality. Such a conceptual insight might help rationalize the chemical processes of carboxylic species on TiO<sub>2</sub> surfaces.</p><div> <div> <div><a></a> <p> </p> </div> </div> </div>

Quantum vs Thermal Effects in Formic Acid Adsorption on (101) TiO2 Anatase Surfaces

2019 ◽  
Author(s):  
gloria tabacchi ◽  
Ettore Fois ◽  
Marco Fabbiani ◽  
Lorenzo Mino ◽  
Gianmario Martra
Keyword(s):  
Free Energy ◽  
Formic Acid ◽  
Thermal Effects ◽  
Chemical Processes ◽  
Free Energy Barrier ◽  
Experimental Ir ◽  
Tio2 Anatase ◽  
Acid Proton ◽  
Delocalization Effects ◽  
Open Issues

<a>Carboxylic acid</a> adsorption on anatase TiO<sub>2</sub> is a key process in circular economy and sustainability. Yet, in spite of several decades of investigations, its intimate working mechanisms still remain elusive. In particular, the behavior of the acid proton and its localization – either on the molecule or on the surface – are still open issues. By modeling the adsorption of formic acid on top of regular (101) anatase TiO<sub>2</sub> both a 0 K and at finite temperatures, we found that, in the 0 K limit, the acid proton is shared between an adsorbate oxygen and a surface oxygen. In this regime, the proton behavior is mainly governed by quantum delocalization effects in a single potential well. Nonetheless, as temperature is raised to room conditions, simulations evidenced a rapid “classical” shuttling of the proton due to the onset of a two-wells free energy profile separated by a free energy barrier of the order of <i>kT</i>. This picture, supported by the agreement between simulated and experimental IR spectra, might help to shed further light on the chemical processes of carboxylic species on TiO<sub>2</sub> surfaces. <div> <hr> <div> <div><a></a> <p> </p> </div> </div> </div>

Quantum vs Thermal Effects in Formic Acid Adsorption on (101) TiO2 Anatase Surfaces

2019 ◽  
Author(s):  
gloria tabacchi ◽  
Ettore Fois ◽  
Marco Fabbiani ◽  
Lorenzo Mino ◽  
Gianmario Martra
Keyword(s):  
Free Energy ◽  
Formic Acid ◽  
Thermal Effects ◽  
Free Energy Barrier ◽  
Protecting Group ◽  
Tio2 Anatase ◽  
Acid Proton ◽  
Titania Surface ◽  
Delocalization Effects ◽  
Open Issues

<p>Carboxylic acids adsorption on anatase TiO<sub>2</sub> is a key process in circular economy and sustainability. Yet, in spite of several decades of investigations, its intimate working mechanisms still remain elusive. In particular, the behavior of the acid proton and its localization – either on the molecule or on the surface – are still open issues. By modeling the adsorption of formic acid on top of regular (101) anatase TiO<sub>2</sub> surfaces, we found that, in the 0 K limit, the acid proton is shared between a carboxylic oxygen and a surface oxygen. In this regime, the proton behavior is mainly governed by quantum delocalization effects in a single potential well. Nonetheless, as temperature is raised to room conditions, simulations evidenced a rapid “classical” shuttling of the proton due to the onset of a two-wells free energy profile separated by a free energy barrier of the order of <i>kT</i>. This picture, supported by the agreement between simulated and experimental IR spectra, shows that the titania surface acts like a protecting group for the carboxylic acid functionality. Such a conceptual insight might help rationalize the chemical processes of carboxylic species on TiO<sub>2</sub> surfaces.</p><div> <div> <div><a></a> <p> </p> </div> </div> </div>

scholarly journals Titelbild: The Case of Formic Acid on Anatase TiO 2 (101): Where is the Acid Proton? (Angew. Chem. 36/2019)

2019 ◽  
Vol 131 (36) ◽  
pp. 12435-12435
Author(s):  
Gloria Tabacchi ◽  
Marco Fabbiani ◽  
Lorenzo Mino ◽  
Gianmario Martra ◽  
Ettore Fois
Keyword(s):  
Formic Acid ◽  
Acid Proton

NANOELECTROCATALYSTS BASED PALLADIUM FOR FUEL CELLS WITH DIRECT OXIDATION OF FORMIC ACID

2019 ◽  
Vol 6 (3) ◽  
pp. 104-107
Author(s):  
Marina Vladimirovna Lebedeva ◽  
Alexey Petrovich Antropov ◽  
Alexander Victorovich Ragutkin ◽  
Nicolay Andreevich Yashtulov
Keyword(s):  
Formic Acid ◽  
Palladium Nanoparticles ◽  
Oxidation Reaction ◽  
Electrode Materials ◽  
Formic Acid Oxidation ◽  
Energy Sources ◽  
Acid Oxidation ◽  
Direct Oxidation ◽  
Atomic Force ◽  
Formic Acid Oxidation Reaction

In paper electrode materials with palladium nanoparticles on polymer matrix substrates for energy sources have been formed. Nanocomposites were investigated by atomic force and scanning electron microscopy. The catalytic activity of formed electrodes in the formic acid oxidation reaction was evaluated by voltammetry method.

THE JET-COOLED HIGH-RESOLUTION IR SPECTRUM OF FORMIC ACID CYCLIC DIMER

2017 ◽  
Author(s):  
Manuel Goubet ◽  
Robert Georges ◽  
P. Roy ◽  
Atef Jabri ◽  
Pascale Soulard ◽  
...  
Keyword(s):  
High Resolution ◽  
Formic Acid ◽  
Ir Spectrum ◽  
Cyclic Dimer

PURE ROTATIONAL SPECTRUM OF THE "NON-POLAR" DIMER OF FORMIC ACID

2017 ◽  
Author(s):  
Weixing Li ◽  
Walther Caminati ◽  
Rolf Meyer ◽  
Qian Gou ◽  
Luca Evangelisti
Keyword(s):  
Formic Acid ◽  
Rotational Spectrum
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