From theory to experiment: Screening of heterogeneous Fenton catalysts for VOCs removal

•From theory to experiment, the excellent heterogeneous Fenton catalyst for VOCs removal in flue gas is screened out.•The catalytic efficiency is highly related to the active center of the catalyst, and the fluffy molecular structure has a great impact on the catalytic reaction energy barrier.•Fe-Ce@γ-Al2O3 has a large specific surface area and a large and uniform pore structure, and has a good catalytic potential.•The experimental study verifies the theoretical research. Fe-Ce@γ-Al2O3 shows excellent removal efficiency, more than 10% higher than other catalysts.•The optimal reaction conditions are also obtained through experimental study, which is helpful for engineering application.