Predicting a new photocatalyst and its electronic properties by density functional theory

A new material CuBiW2O8 is reported here which is suitable for photocatalysts for solar-to-hydrogen generation by splitting water through photoelectrochemical approach. By density functional theory total energy calculations along with extensive mineral database search of relevant oxides, the crystal...

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Veröffentlicht in:	Journal of applied physics 2013-10, Vol.114 (13)
Hauptverfasser:	Sarker, Pranab, Prasher, Dixit, Gaillard, Nicolas, Huda, Muhammad N.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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