Photocatalytic reduction of CO 2 into CH 4 has attracted comprehensive concerns as an effective solution to meet the energy crisis and global warming. F-doped defective anatase TiO 2 was reported to effectively improve the photocatalytic efficiency and the selectivity of CH 4 generation. However, the mechanism behind it remains unclear. Herein, we systematically studied the photocatalytic pathway of CO 2 reduction to CH 4 on F-doped defective anatase TiO 2 (101) by density functional calculations. First, we found that F doping leads to the enha...
