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Using density functional theory (DFT), we investigated the structural,electronic and optical properties of functionalized and doped MXenes such asM$_1$M$_2$CO$_2$ (M$_1$ = Zr,Hf; M$_2$ = Hf,Ti,Sc). This study aimed to find asuitable photocatalyst that would work well in the water splitting process.Among the calculated nanostructures, MXenes ZrHfCO$_2$ and ZrTiCO$_2$ werechosen as the suitable photocatalysts for the water splitting process. Thecalculated value of the band gaps with the GGA-PBE functional was 1.08(0.79) eVfor the ZrHfCO$_2$ (ZrTiCO$_2$) monolayer. Also, the band gaps for thesemonolayers with the HSE06 hybrid functional were 1.86 and 1.57 eV,respectively. These MXenes' optical properties, such as complex dielectricfunction, refractive index, extinction coefficient, and reflectivity, were alsoinvestigated. The results showed that these monolayers had good absorption inthe visible and ultraviolet regions. Additionally, we discovered thatZrHfCO$_2$ and ZrTiCO$_2$ MXenes could be used for the water splitting processby calculating the photocatalytic properties. Meanwhile, the results showedthat the monolayers of M$_1$M$_2$CO$_2$ could be promising candidates forphotocatalytic, solar energy, and optoelectronic applications.

First Principles Study of Photocatalytic Water Splitting by M$_1$M$_2$CO$_2$ (M$_1$ = Zr,Hf; M$_2$ = Hf,Ti,Sc) MXenes