Doping of TiO₂ Polymorphs for Altered Optical and Photocatalytic Properties

Table 2

Surface energies for TiO₂. Details of specific surface exposure are given in Ref. cited.

Surface	ergs/cm^2	Notes	Ref.
rutile
(110) oxygen terminated	892	LDA	[83]
	524	FLAPW	[92]
	840	LDA	[23]
	350	PBE	[23]
	830	PBE + U	[93]
	890	LDA	[94]
	540	GGA	[75]
(110) Ti–O terminated	4245	FLAPW	[92]
	2250	DFT	[95]
(001)	1876	LDA	[94]
	132	GGA	[75]
	1121	LDA	[83]
(100)	1197	LDA	[94]
	760	GGA	[75]
(101)	108	GGA	[75]
Nanoparticle^(a)	2620	MD	[76]
Anatase
(101)	840	LDA	[23]
	490	PBE	[23]
(100)	960	LDA	[23]
	580	PBE	[23]
	1540	DFT	[95]
(001)	1380	LDA	[23]
	980	PBE	[23]
(110)	1150	PBE	[23]
Nanoparticle^(a)	2180	MD	[76]
Brookite
(100)	880	GGA	[96]
(010)	770	GGA	[96]
(001)	620	GGA	[96]
(110)	850	GGA	[96]
(011)	740	GGA	[96]
(111)	720	GGA	[96]
Nanoparticle^(a)	2170	MD	[76]

^(a)6 nm diameter.