Prediction of metallic nanotube reactivity for H2O activation

The reactivity of metallic nanotubes toward the catalysis of water dissociation, a key step in the water gas shift reaction (WGSR), was analyzed through density functional theory (DFT) calculations. Water dissociation was studied on surfaces of nanotubes based on copper, gold and platinum, and also...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2017-07, Vol.19 (29), p.19188-19195
Hauptverfasser:	Fajín, José L. C, Cordeiro, M. Natália D. S, Gomes, José R. B
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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