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090			_aB-16046
245	1	0	_aTheoretical study of high photocatalytic performance of Ag 3PO4
490	0		_vPhysical Review B - Condensed Matter and Materials Physics, 83(3), p.035202, 2011
520	3		_aThe recent discovery of an excellent photocatalyst, Ag3PO 4, motivated us to clarify the origin of its high performance. Our comprehensive study using density-functional-theory-based calculations has revealed that the formation of PO4 tetrahedral units with strong P-O bonds weakens the covalent nature of Ag-O bonds, inhibiting hybridization of Ag d and O p. This excludes the d character from the conduction-band minimum (CBM), leaving highly dispersive Ag s-Ag s hybrid bands. The delocalized charge distribution of the CBM results in a small effective mass of the electron, which is advantageous for the carrier transfer to surface. © 2011 American Physical Society.
650	1	4	_aSOLAR ENERGY
650	1	4	_aSOLAR ENERGY
700	1	2	_aUmezawa, N.
700	1	2	_aShuxin, O.
700	1	2	_aYe, J.
856	4	0	_uhttps://drive.google.com/file/d/1SkFsOxaEV3HdEVk0OKB0AVeB5N4OKEPa/view?usp=drivesdk _zPara ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx
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