Lumerical's FDTD and HEAT can simulate such photocatalytic reactions . I happen to write such example many year ago: https://optics.ansys.com/hc/en-us/articles/360042274854-Photocatalysis
Please note that this article is not maintained for years so some detailed operations may not work directly, but the methodology should work, and the tips are still valid. In particular in the nano scale, some thermal parameters may be different from its bulk cpuntepart. So the Temerature result is for reference, as only correct material properies are use can you get more accurate result. Please try and let me know if you have questions. You can download the trial FDTD and HEAT for free in one month. You may also contact us via sales email.