Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO<sub>2</sub> with Oxygen Vacancies from GGA+U Calculations

<table>DOS of various defective models of N-doped TiO<sub>2</sub>: (a) pure TiO<sub>2</sub>, (b) N<sub>s</sub> (2.1 at.%), (c) N<sub>i</sub>, (d) O<sub>v</sub>, (e) <svg height="15.65" id="M72" style="vertical-align:-3.39069pt" version="1.1" viewbox="0 0 36.575001 15.65" width="36.575001" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.362)"><path d="M719 650v-28q-43 -2 -62 -15t-22 -44q-6 -47 -6 -169v-403h-31l-426 524h-2v-251q0 -111 6 -169q4 -37 24 -50.5t72 -16.5v-28h-237v28q45 2 64.5 16t23.5 49q6 62 6 171v220q0 54 -3 68.5t-17 32.5q-16 19 -34.5 26.5t-54.5 10.5v28h147l418 -502h3v246q0 117 -7 166
q-4 34 -24.5 47t-73.5 15v28h236z" id="x4E"></path></g>
<g transform="matrix(.012,-0,0,-.012,12.687,15.45)"><path d="M319 325l-25 -7q-33 99 -103 99q-29 0 -47 -19.5t-18 -49.5t22 -49.5t62 -36.5q63 -26 95 -57t32 -79q0 -64 -50 -101t-115 -37q-35 0 -67.5 10.5t-46.5 23.5q-5 11 -11 51t-6 67l27 5q14 -53 46.5 -88.5t75.5 -35.5q29 0 50 19.5t21 50.5t-19.5 51.5t-59.5 39.5
q-28 12 -46 22.5t-38.5 27t-30.5 38.5t-10 49q0 54 42.5 92t109.5 38q48 0 88 -18q6 -15 13 -50.5t9 -55.5z" id="x73"></path></g>
<g transform="matrix(.017,-0,0,-.017,17.688,11.362)"><path d="M381 665q131 0 226.5 -93t95.5 -239q0 -158 -96 -253t-238 -95q-137 0 -231 95t-94 238q0 142 92.5 244.5t244.5 102.5zM359 629q-89 0 -151 -74.5t-62 -208.5q0 -141 69 -233t175 -92q90 0 150.5 74t60.5 211q0 152 -69 237.5t-173 85.5z" id="x4F"></path></g>
<g transform="matrix(.012,-0,0,-.012,30.375,15.45)"><path d="M478 437v-26q-39 -5 -53 -17.5t-35 -57.5q-68 -149 -142 -347h-28q-47 128 -138 350q-17 43 -30.5 54.5t-53.5 17.5v26h205v-26q-40 -4 -46.5 -14.5t6.5 -42.5q41 -115 95 -247q43 101 89 238q12 36 3.5 48.5t-50.5 17.5v26h178z" id="x76"></path></g>
</svg>, (f) <svg height="15.6375" id="M73" style="vertical-align:-3.38113pt" version="1.1" viewbox="0 0 35.400002 15.6375" width="35.400002" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink">
<g transform="matrix(.017,-0,0,-.017,.062,11.363)"><path d="M719 650v-28q-43 -2 -62 -15t-22 -44q-6 -47 -6 -169v-403h-31l-426 524h-2v-251q0 -111 6 -169q4 -37 24 -50.5t72 -16.5v-28h-237v28q45 2 64.5 16t23.5 49q6 62 6 171v220q0 54 -3 68.5t-17 32.5q-16 19 -34.5 26.5t-54.5 10.5v28h147l418 -502h3v246q0 117 -7 166
q-4 34 -24.5 47t-73.5 15v28h236z" id="x4E"></path></g>
<g transform="matrix(.012,-0,0,-.012,12.687,15.45)"><path d="M135 536q-20 0 -35 15.5t-15 35.5q0 22 15 37t36 15t35.5 -15t14.5 -37q0 -21 -15 -36t-36 -15zM252 0h-220v26q48 5 59 17t11 63v206q0 47 -9 58t-54 18v24q78 12 142 39v-345q0 -51 11.5 -63t59.5 -17v-26z" id="x69"></path></g>
<g transform="matrix(.017,-0,0,-.017,16.5,11.363)"><path d="M381 665q131 0 226.5 -93t95.5 -239q0 -158 -96 -253t-238 -95q-137 0 -231 95t-94 238q0 142 92.5 244.5t244.5 102.5zM359 629q-89 0 -151 -74.5t-62 -208.5q0 -141 69 -233t175 -92q90 0 150.5 74t60.5 211q0 152 -69 237.5t-173 85.5z" id="x4F"></path></g>
<g transform="matrix(.012,-0,0,-.012,29.2,15.45)"><path d="M478 437v-26q-39 -5 -53 -17.5t-35 -57.5q-68 -149 -142 -347h-28q-47 128 -138 350q-17 43 -30.5 54.5t-53.5 17.5v26h205v-26q-40 -4 -46.5 -14.5t6.5 -42.5q41 -115 95 -247q43 101 89 238q12 36 3.5 48.5t-50.5 17.5v26h178z" id="x76"></path></g>
</svg>, (g) N<sub>s</sub> (8.3 at.%), and (h) N<sub>s</sub> (10.4 at.%).</table>

International Journal of Photoenergy

fig4

Figure 4

Figure 4: Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO<sub>2</sub> with Oxygen Vacancies from GGA+U Calculations 

International Journal of Photoenergy

Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO2 with Oxygen Vacancies from GGA+U Calculations

Figure 4

Mechanisms of Visible Light Photocatalysis in N-Doped Anatase TiO₂ with Oxygen Vacancies from GGA+U Calculations