Doped Amorphous Ti Oxides To Deoptimize Oxygen Reduction Reaction Catalysis
| Autor: | Steven A. Policastro, Mitchell C. Groenenboom, Rachel M. Anderson, Yasemin Basdogan, Derek J. Horton, Donald F. Roeper, John A. Keith |
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| Rok vydání: | 2017 |
| Předmět: |
Dopant
Chemistry Inorganic chemistry Doping chemistry.chemical_element 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Radial distribution function 01 natural sciences Quantum chemistry 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Amorphous solid Catalysis Galvanic corrosion General Energy Physical and Theoretical Chemistry 0210 nano-technology Titanium |
| Zdroj: | The Journal of Physical Chemistry C. 121:16825-16830 |
| ISSN: | 1932-7455 1932-7447 |
| DOI: | 10.1021/acs.jpcc.7b04210 |
| Popis: | The oxygen reduction reaction (ORR) is a major factor that drives galvanic corrosion. To better understand how to tune materials to better inhibit catalytic ORR, we have identified an in silico procedure for predicting elemental dopants that would cause common, natively formed titanium oxides to better suppress this reaction. In this work, we created an amorphous TiO2 surface model that is in good agreement with experimental radial distribution function data and contains reaction sites capable of replicating experimental ORR overpotentials. Dopant performance trends predicted with our quantum chemistry model mirrored experimental results, and our top three predicted dopants (Mn, Al, and V, each present at doping concentrations of 1%) were experimentally verified to lower ORR currents under alkaline conditions by up to 77% vs the undoped material. These results show the robustness of calculated thermodynamic descriptors for identifying poor, TiO2-based ORR catalysts. This also opens the possibility of usin... |
| Databáze: | OpenAIRE |
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