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First-principles molecular dynamics simulation of O2 reduction on nitrogen-doped carbon

โœ Scribed by Yasuharu Okamoto


Book ID
103819973
Publisher
Elsevier Science
Year
2009
Tongue
English
Weight
439 KB
Volume
256
Category
Article
ISSN
0169-4332

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First-principles molecular dynamics simu
โœ P.J.D. Lindan; N.M. Harrison; J.M. Holender; M.J. Gillan ๐Ÿ“‚ Article ๐Ÿ“… 1996 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 564 KB

We have performed first-principles molecular dynamics calculations of water adsorption on TiO2 (110). We find that dissociative adsorption occurs at the fivefold-coordinated Ti site resulting in the formation of two types of hydroxyl group. The vibrational spectra calculated from this hydroxylated s