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Mechanism of photocatalytic water oxidation on small TiO(2) nanoparticles
We present the first unconstrained nonadiabatic molecular dynamics (NAMD) simulations of photocatalytic water oxidation by small hydrated TiO(2) nanoparticles using Tully surface hopping and time-dependent density functional theory. The results indicate that ultrafast electron–proton transfer from p...
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| Yayımlandı: | Chem Sci |
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| Asıl Yazarlar: | , , , , , |
| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
Royal Society of Chemistry
2017
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| Konular: | |
| Online Erişim: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5407260/ https://ncbi.nlm.nih.gov/pubmed/28507672 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c6sc04378j |
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