Improving the Catalytic CO Reduction on CsAgBiBr by Halide Defect Engineering: A DFT Study.

Pb-free double halide perovskites have drawn immense attention in the potential photocatalytic application, due to the regulatable bandgap energy and nontoxicity. Herein, we first present a study for CO conversion on Pb-free halide perovskite CsAgBiBr under state-of-the-art first-principles calculation with dispersion correction. Compared with the previous CsPbBr, the cell parameter of CsAgBiBr underwent only a small decrease of 3.