Density Functional Theory Study of the Photocatalytic Activity of Pt-Doped Zr2CO2 Nanosheets

MXenes have superior catalytic activities, because of their excellent electronic properties. In this work, the electronic properties, quantum capacitance, and photocatalytic activity of Pt-doped Zr2CO2 (Pt-VO-Zr2CO2) nanosheets under biaxial strain are investigated by first-principles calculations. Pt-VO-Zr2CO2 are all indirect semiconductors under compressive strain and are direct semiconductors under tensile strain except at 10%. The red shift of Zr-d and O-p orbitals in conduction bands results in the decrease of band gaps under compressive strain. Pt-VO-Zr2CO2 under strain except at −8% are cathode materials in an aqueous system, especially for Pt-VO-Zr2CO2 with +10% strain with the maximum storage charge. Pt-VO-Zr2CO2 under strain can reduce water at pH 0 and perform overall water splitting in a neutral environment. Pt-VO-Zr2CO2 nanosheets with a strain larger than +4% can reduce CO2 to all products, and tensile strain enhances CO2 photocatalysis. The N2 reduction capability of Pt-VO-Zr2CO2 reduces in a neutral environment.