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Effect of Formic Acid on the Outdiffusion of Ti Interstitials at TiO(2) Surfaces: A DFT+U Investigation
Ti interstitials play a key role in the surface chemistry of TiO(2). However, because of their elusive behavior, proof of their participation in catalytic processes is difficult to obtain. Here, we used DFT+U calculations to investigate the interaction between formic acid (FA) and excess Ti atoms on...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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MDPI
2022
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9572331/ https://www.ncbi.nlm.nih.gov/pubmed/36235075 http://dx.doi.org/10.3390/molecules27196538 |