Table 2.

The calculated charge transfer of P25 and TS-1.

Surface type	Ti in top layer	O in top layer	Ti4	Ti16
P25*
Fresh	+ 19.10	− 14.28	+ 2.41	+ 2.36
With OV	+ 18.28	− 13.35	+ 2.03	+ 1.99

Surface type	All Si	All O	Ti	Si2	Si6
TS-1*
Fresh	+ 28.66	− 44.94	+ 2.28	+ 3.17	+ 3.19
With OV,Ti	+ 27.03	− 43.29	+ 2.07	+ 3.18	+ 3.19
With OV,Si	+ 27.47	− 43.49	+ 2.28	+ 2.38	+ 2.40

* All labeled atoms correlated to the label in Fig. 4.