Computation Chemistry Ideal band gap should be around 2.o eV for effective utilization the solar visible light H,0→H2+02 Water oxidation and reduction potentials Band alignment must lie between the CBM and VBM H*/H CBm 4.44cV∠ -5.67eV 面VBM Energy difference between the VBM(CBM) 0,/H,0 Photocatalyst and water oxidation(reduction)potential hon o 一个关键反应发生可能只需要心微纱. should be sufficiently high 试管根本没法研究这么短的时间里都 发生了什么，• Ideal band gap should be around 2.0 eV for effective utilization the solar visible light • Water oxidation and reduction potentials must lie between the CBM and VBM • Energy difference between the VBM (CBM) and water oxidation (reduction) potential should be sufficiently high Computation + Chemistry